Activity Prediction¶

In [1]:
import pandas as pd
import rdkit
from rdkit import Chem
from rdkit.Chem import PandasTools

import os
from rdkit import RDConfig
import numpy as np
import pandas as pd
from sklearn.model_selection import train_test_split
In [2]:
pd.set_option('display.max.rows',None) # Full data display
In [3]:
df8 = pd.read_csv('mixx_from_fp.csv')
In [4]:
df8
Out[4]:
Target Name activity Binding db SMILES bioactivity PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 ... PubchemFP871 PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880
0 Replicase polyprotein 1ab 1600.000 36475694 O=C(NCc1cccs1)[C@@H]1CN(C(=O)C(F)(F)S(=O)(=O)F... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
1 Replicase polyprotein 1ab 180.000 36475694 O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
2 Replicase polyprotein 1ab 310.000 36475694 O=C(NCc1cccs1)[C@@H]1CN(C(=O)CBr)CCN1c1ccc(Cl)... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
3 Replicase polyprotein 1ab 2800.000 36475694 C#CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
4 Replicase polyprotein 1ab 400.000 36475694 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1cc... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
5 Replicase polyprotein 1ab 5100.000 36475694 O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccc(Cl)c(Cl... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6 Replicase polyprotein 1ab 92.000 36475694 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7 Replicase polyprotein 1ab 0.270 36475694 COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
8 Replicase polyprotein 1ab 530.000 36475694 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
9 Replicase polyprotein 1ab 670.000 36475694 O=c1c2ccccc2[se]n1-c1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
10 Replicase polyprotein 1ab 8.000 36475694 [2H][C@](C(=O)N[C@@H](C)c1ccc(F)cc1)(c1cccnc1)... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
11 Replicase polyprotein 1ab 30.000 36475694 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
12 Replicase polyprotein 1ab 10960.000 36475694 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
13 Replicase polyprotein 1ab 670.000 36475694 C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
14 Replicase polyprotein 1ab 6600.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
15 Replicase polyprotein 1ab 26100.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
16 Replicase polyprotein 1ab 5800.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2F)N2C(=O)[C@@H](NC(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
17 Replicase polyprotein 1ab 9200.000 35549342 CC1(C)[C@H](C(=O)OCc2cccc(F)c2)N2C(=O)[C@@H](N... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
18 Replicase polyprotein 1ab 7400.000 35549342 CC1(C)[C@H](C(=O)OCc2ccc(F)cc2)N2C(=O)[C@@H](N... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
19 Replicase polyprotein 1ab 16900.000 35549342 CC1(C)[C@H](C(=O)OCc2cc(F)cc(F)c2)N2C(=O)[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
20 Replicase polyprotein 1ab 3600.000 35549342 CC1(C)[C@H](C(=O)OCc2ccc(F)cc2F)N2C(=O)[C@@H](... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
21 Replicase polyprotein 1ab 1600.000 35549342 CC1(C)[C@H](C(=O)OCc2c(F)cc(F)cc2F)N2C(=O)[C@@... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
22 Replicase polyprotein 1ab 35300.000 35549342 CC1(C)[C@H](C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
23 Replicase polyprotein 1ab 13300.000 35549342 CC1(C)[C@H](C(=O)OCc2cccc([N+](=O)[O-])c2)N2C(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
24 Replicase polyprotein 1ab 31100.000 35549342 COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)COc4... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
25 Replicase polyprotein 1ab 10200.000 35549342 CC1(C)[C@H](C(=O)OCc2ccc(C(F)(F)F)o2)N2C(=O)[C... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
26 Replicase polyprotein 1ab 9000.000 35549342 Cc1cc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)COc4cc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
27 Replicase polyprotein 1ab 7900.000 35549342 COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
28 Replicase polyprotein 1ab 5200.000 35549342 CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
29 Replicase polyprotein 1ab 3000.000 35549342 C#CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
30 Replicase polyprotein 1ab 9700.000 35549342 CC1(C)[C@H](C(=O)OCC#N)N2C(=O)[C@@H](NC(=O)COc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
31 Replicase polyprotein 1ab 6600.000 35549342 CC1(C)[C@H](C(=O)OCOc2ccccc2)N2C(=O)[C@@H](NC(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
32 Replicase polyprotein 1ab 45700.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
33 Replicase polyprotein 1ab 5300.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
34 Replicase polyprotein 1ab 2800.000 35549342 COc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)OCc4... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
35 Replicase polyprotein 1ab 2300.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
36 Replicase polyprotein 1ab 4100.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
37 Replicase polyprotein 1ab 42100.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
38 Replicase polyprotein 1ab 700.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)C(Br)(Br)[C... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
39 Replicase polyprotein 1ab 10100.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](Br)[C... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
40 Replicase polyprotein 1ab 24200.000 35549342 CC1(C)[C@H](C(=O)O)N2C(=O)C(Br)(Br)[C@H]2S1(=O)=O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
41 Replicase polyprotein 1ab 600.000 35549342 CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
42 Replicase polyprotein 1ab 500.000 35549342 CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
43 Replicase polyprotein 1ab 22900.000 35549342 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
44 Replicase polyprotein 1ab 200.000 33891389 C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
45 Replicase polyprotein 1ab 280.000 33891389 C[C@H](NC(=O)C(c1cnccn1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
46 Replicase polyprotein 1ab 510.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
47 Replicase polyprotein 1ab 560.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
48 Replicase polyprotein 1ab 660.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
49 Replicase polyprotein 1ab 670.000 33891389 C[C@H](NC(=O)C(c1cnccn1)N(C(=O)c1c[nH]cn1)c1cc... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
50 Replicase polyprotein 1ab 810.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(C... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
51 Replicase polyprotein 1ab 940.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
52 Replicase polyprotein 1ab 960.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cc... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
53 Replicase polyprotein 1ab 1050.000 33891389 O=C(NCCCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccco1)c1c... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
54 Replicase polyprotein 1ab 1480.000 33891389 O=C(NCC(c1ccccc1)c1ccccc1)C(c1cccnc1)N(C(=O)c1... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
55 Replicase polyprotein 1ab 1810.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
56 Replicase polyprotein 1ab 1970.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc([... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
57 Replicase polyprotein 1ab 2140.000 33891389 CC(C)(C)CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
58 Replicase polyprotein 1ab 2390.000 33891389 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
59 Replicase polyprotein 1ab 2470.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
60 Replicase polyprotein 1ab 2510.000 33891389 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
61 Replicase polyprotein 1ab 2540.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
62 Replicase polyprotein 1ab 2680.000 33891389 O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
63 Replicase polyprotein 1ab 3860.000 33891389 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CC2)c2c... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
64 Replicase polyprotein 1ab 4100.000 33891389 O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
65 Replicase polyprotein 1ab 4930.000 33891389 CC(C)(C)NC(=O)C(c1cnccn1)N(C(=O)c1ccco1)c1ccc(... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
66 Replicase polyprotein 1ab 4970.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1cnco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
67 Replicase polyprotein 1ab 5370.000 33891389 CC(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
68 Replicase polyprotein 1ab 5460.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(N... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
69 Replicase polyprotein 1ab 5700.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
70 Replicase polyprotein 1ab 5820.000 33891389 O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1c... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
71 Replicase polyprotein 1ab 7270.000 33891389 O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1cc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
72 Replicase polyprotein 1ab 7490.000 33891389 COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)c2ccco2)c2ccc(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
73 Replicase polyprotein 1ab 7810.000 33891389 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)Nc2ccc(F)c... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
74 Replicase polyprotein 1ab 8130.000 33891389 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCn2nnc3cc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
75 Replicase polyprotein 1ab 12090.000 33891389 O=C(NC1CC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
76 Replicase polyprotein 1ab 13240.000 33891389 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
77 Replicase polyprotein 1ab 21880.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
78 Replicase polyprotein 1ab 35100.000 33891389 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
79 Replicase polyprotein 1ab 21280.000 35688005 Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2ccc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
80 Replicase polyprotein 1ab 300.000 35688005 O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
81 Replicase polyprotein 1ab 25020.000 35688005 Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/NC(=O)c3nonc3... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
82 Replicase polyprotein 1ab 17500.000 35688005 Cc1cc(-c2ccc(/C=N/NC(=O)Cn3nnnc3N)o2)c([N+](=O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
83 Replicase polyprotein 1ab 10760.000 35688005 Cc1c(NC(=S)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
84 Replicase polyprotein 1ab 8080.000 35688005 NC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
85 Replicase polyprotein 1ab 9690.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
86 Replicase polyprotein 1ab 10880.000 35688005 NC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
87 Replicase polyprotein 1ab 17530.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
88 Replicase polyprotein 1ab 9090.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
89 Replicase polyprotein 1ab 4140.000 35688005 N#Cc1cc(-c2ccc(/C=N/NC(N)=S)o2)ccc1O intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
90 Replicase polyprotein 1ab 5810.000 35688005 COc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1OC inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
91 Replicase polyprotein 1ab 7090.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccncc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
92 Replicase polyprotein 1ab 8760.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc(F)nc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
93 Replicase polyprotein 1ab 10400.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc3cccnc3c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
94 Replicase polyprotein 1ab 10300.000 35688005 NC(=S)N/N=C/c1ccc(-c2cnc3ccccc3c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
95 Replicase polyprotein 1ab 1550.000 35688005 NC(=S)N/N=C/c1ccc(Cc2ccccc2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
96 Replicase polyprotein 1ab 4000.000 35688005 NC(=O)c1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
97 Replicase polyprotein 1ab 5390.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
98 Replicase polyprotein 1ab 4050.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccccc2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
99 Replicase polyprotein 1ab 8140.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2F)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
100 Replicase polyprotein 1ab 4690.000 35688005 Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(N)=S)o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
101 Replicase polyprotein 1ab 1570.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(O)c2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
102 Replicase polyprotein 1ab 32530.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
103 Replicase polyprotein 1ab 40590.000 35688005 NC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2Cl)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
104 Replicase polyprotein 1ab 25390.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
105 Replicase polyprotein 1ab 10000.000 35688005 NC(=S)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
106 Replicase polyprotein 1ab 24560.000 35688005 NC(=S)N/N=C/c1cc(-c2ccc(C(=O)O)cc2)co1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
107 Replicase polyprotein 1ab 5780.000 35688005 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)s1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
108 Replicase polyprotein 1ab 5440.000 35688005 NC(=S)N/N=C/c1cccc(-c2ccc(C(=O)O)cc2)c1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
109 Replicase polyprotein 1ab 670.000 35688005 CC(C)(C)OC(=O)Nc1cccn(C(=O)N[C@@H](CC2CC2)C(=O... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
110 Replicase polyprotein 1ab 4130.000 35688005 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
111 Replicase polyprotein 1ab 15.000 35688005 CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CC... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
112 Replicase polyprotein 1ab 940.000 35688005 O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
113 Replicase polyprotein 1ab 2500.000 35688005 Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
114 Replicase polyprotein 1ab 143.000 35709506 O=C(Sc1nncs1)c1cc2ccccc2[nH]1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
115 Replicase polyprotein 1ab 624.000 35709506 Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
116 Replicase polyprotein 1ab 60.000 35709506 Cc1nnc(SC(=O)c2cccc3[nH]ccc23)s1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
117 Replicase polyprotein 1ab 72.000 35709506 Cc1nnc(SC(=O)c2ccc3[nH]ccc3c2)s1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
118 Replicase polyprotein 1ab 55.000 35709506 Cc1nnc(SC(=O)c2ccc3cc[nH]c3c2)s1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
119 Replicase polyprotein 1ab 159.000 35709506 Cc1nnc(SC(=O)c2cccc3cc[nH]c23)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
120 Replicase polyprotein 1ab 349.000 35709506 Cc1nnc(SC(=O)c2cc3ccccc3n2C)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
121 Replicase polyprotein 1ab 91.000 35709506 CSc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
122 Replicase polyprotein 1ab 147.000 35709506 COc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
123 Replicase polyprotein 1ab 1220.000 35709506 Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
124 Replicase polyprotein 1ab 281.000 35709506 Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)n1C(=O)c1cc2cccc... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
125 Replicase polyprotein 1ab 316.000 35709506 Cc1nnc(SC(=O)c2cc3ccccc3o2)s1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
126 Replicase polyprotein 1ab 481.000 35709506 Cc1nnc(SC(=O)c2ccc(Br)o2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
127 Replicase polyprotein 1ab 34.000 35709506 Cc1nnc(SC(=O)c2ccc(-c3ccccc3)o2)s1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
128 Replicase polyprotein 1ab 250.000 35709506 Cc1nnc(SC(=O)c2ccc(C#Cc3ccccc3)o2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
129 Replicase polyprotein 1ab 235.000 35709506 Cc1nnc(SC(=O)c2ccc(-c3ccccc3)[nH]2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
130 Replicase polyprotein 1ab 454.000 35709506 Cc1nnc(SC(=O)c2ccc3ccccc3c2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
131 Replicase polyprotein 1ab 11.000 35709506 O=C(Sc1ncccn1)c1cc2ccccc2[nH]1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
132 Replicase polyprotein 1ab 88.000 35709506 Cc1ccnc(SC(=O)c2cc3ccccc3[nH]2)n1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
133 Replicase polyprotein 1ab 2030.000 35709506 Cc1cc(C)nc(SC(=O)c2cc3ccccc3[nH]2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
134 Replicase polyprotein 1ab 18.000 35709506 O=C(Sc1ncccn1)c1ccc(-c2ccccc2)o1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
135 Replicase polyprotein 1ab 288.000 35709506 Cc1cc(C)nc(SC(=O)c2ccc(C#Cc3ccccc3)o2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
136 Replicase polyprotein 1ab 16.000 35709506 O=C(Sc1ncccn1)c1cc2ccccc2s1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
137 Replicase polyprotein 1ab 14.000 35709506 O=C(Sc1ncccn1)c1ccc(-c2ccccc2)s1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
138 Replicase polyprotein 1ab 14.000 35709506 O=C(Sc1ncccn1)c1ccc(-c2ccc(Br)cc2)s1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
139 Replicase polyprotein 1ab 21.000 35709506 O=C(Sc1ncccn1)c1ccc2ccccc2n1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
140 Replicase polyprotein 1ab 551.000 35709506 COc1ccc2cc([C@H](C)C(=O)Sc3ncccn3)ccc2c1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
141 Replicase polyprotein 1ab 117.000 35709506 O=C(Sc1nc2ccccc2s1)c1cc2ccccc2[nH]1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
142 Replicase polyprotein 1ab 166.000 35709506 O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
143 Replicase polyprotein 1ab 255.000 35709506 O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccc(Br)cc2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
144 Replicase polyprotein 1ab 190.000 35709506 O=C(Sc1nc2ccccc2s1)c1cc2ccccc2s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
145 Replicase polyprotein 1ab 125.000 35709506 O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
146 Replicase polyprotein 1ab 89.000 35709506 O=C(Sc1nc2ccccc2s1)c1ccc2ccccc2n1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
147 Replicase polyprotein 1ab 313.000 35709506 O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
148 Replicase polyprotein 1ab 34.000 35709506 O=C(Oc1cncc(Cl)c1)c1cc2cc(Cl)ccc2[nH]1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
149 Replicase polyprotein 1ab 2350.000 35709506 Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
150 Replicase polyprotein 1ab 2080.000 35709506 O=C(NCCN1C(=O)C=CC1=O)c1cc2ccccc2[nH]1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
151 Replicase polyprotein 1ab 4030.000 35709506 S=C(SSC(=S)N1CCOCC1)N1CCOCC1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
152 Replicase polyprotein 1ab 19.000 36105344 Cn1cnc(Cn2c(=O)nc(Nc3cc4c(F)n(C)nc4cc3Cl)n(Cc3... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
153 Replicase polyprotein 1ab 14.000 36105344 CCn1cc2cc(Nc3nc(=O)n(Cc4ncn(C)n4)c(=O)n3Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
154 Replicase polyprotein 1ab 9.000 36105344 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(CC(F)F)nc4cc3Cl)n(C... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
155 Replicase polyprotein 1ab 5.000 36105344 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
156 Replicase polyprotein 1ab 10.000 36105344 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
157 Replicase polyprotein 1ab 15.000 36105344 Cn1cnc(Cn2c(=O)nc(NC3=CC4CCOC4C=C3Cl)n(Cc3cc(F... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
158 Replicase polyprotein 1ab 5.000 36105344 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
159 Replicase polyprotein 1ab 10.000 36105344 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
160 Replicase polyprotein 1ab 780.000 36105344 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3ccc... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
161 Replicase polyprotein 1ab 6.000 36105344 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
162 Replicase polyprotein 1ab 4.000 36105344 Cn1cc2cc(Nc3nc(=O)n(Cc4cc5ccsc5[nH]c4=O)c(=O)n... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
163 Replicase polyprotein 1ab 14.000 36105344 Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
164 Replicase polyprotein 1ab 2.000 36105344 Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
165 Replicase polyprotein 1ab 12.000 36105344 Cn1cc2cc(Nc3nc(=O)n(-c4cncc5c4COC5)c(=O)n3Cc3c... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
166 Replicase polyprotein 1ab 9.000 36105344 Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
167 Replicase polyprotein 1ab 360.000 36105344 Cn1cc2cc(Nc3nc(=O)n(-c4cncc(C(F)(F)F)c4)c(=O)n... active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
168 Replicase polyprotein 1ab 100.000 36105344 Cn1cc2cc(Nc3nc(=O)n(Cc4cc(Cl)ccn4)c(=O)n3Cc3cc... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
169 Replicase polyprotein 1ab 140.000 36105344 CCNC(=O)Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
170 Replicase polyprotein 1ab 260.000 36105344 Cc1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
171 Replicase polyprotein 1ab 19.000 35779291 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
172 Replicase polyprotein 1ab 11.000 35779291 C=C(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
173 Replicase polyprotein 1ab 4.800 35779291 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
174 Replicase polyprotein 1ab 5.200 35779291 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
175 Replicase polyprotein 1ab 150.000 35779291 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
176 Replicase polyprotein 1ab 60.000 35779291 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
177 Replicase polyprotein 1ab 36.000 35779291 CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
178 Replicase polyprotein 1ab 13.000 35779291 CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
179 Replicase polyprotein 1ab 16.000 35779291 CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
180 Replicase polyprotein 1ab 77.000 35779291 CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
181 Replicase polyprotein 1ab 49.000 35779291 CC(C)(C)C[C@H](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
182 Replicase polyprotein 1ab 350.000 35779291 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
183 Replicase polyprotein 1ab 8.400 35779291 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
184 Replicase polyprotein 1ab 650.000 35779291 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(Cl)c1)C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
185 Replicase polyprotein 1ab 530.000 35779291 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
186 Replicase polyprotein 1ab 160.000 35779291 CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](C... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
187 Replicase polyprotein 1ab 52.000 35779291 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
188 Replicase polyprotein 1ab 66.000 35779291 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
189 Replicase polyprotein 1ab 30.000 35779291 CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1C... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
190 Replicase polyprotein 1ab 8.500 35779291 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
191 Replicase polyprotein 1ab 15.000 35779291 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
192 Replicase polyprotein 1ab 33.000 35779291 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
193 Replicase polyprotein 1ab 60.000 35779291 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
194 Replicase polyprotein 1ab 47.000 35779291 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
195 Replicase polyprotein 1ab 105.000 35779291 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
196 Replicase polyprotein 1ab 9.300 35839690 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
197 Replicase polyprotein 1ab 40.000 35839690 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
198 Replicase polyprotein 1ab 360.000 35839690 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
199 Replicase polyprotein 1ab 620.000 35839690 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
200 Replicase polyprotein 1ab 75.000 35839690 CCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
201 Replicase polyprotein 1ab 370.000 35839690 CCCCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
202 Replicase polyprotein 1ab 720.000 35839690 CCCCCCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
203 Replicase polyprotein 1ab 120.000 35839690 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
204 Replicase polyprotein 1ab 23.000 35839690 CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
205 Replicase polyprotein 1ab 17.000 35839690 CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
206 Replicase polyprotein 1ab 26.000 35839690 CC(C)(C)NC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
207 Replicase polyprotein 1ab 180.000 35839690 CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
208 Replicase polyprotein 1ab 150.000 35839690 CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
209 Replicase polyprotein 1ab 22.000 35839690 CC(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
210 Replicase polyprotein 1ab 45.000 35839690 CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
211 Replicase polyprotein 1ab 59.000 35839690 CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2[... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
212 Replicase polyprotein 1ab 97.000 35839690 C[C@@H](OC(C)(C)C)[C@H](NC(=O)NC(C)(C)C)C(=O)N... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
213 Replicase polyprotein 1ab 120.000 35839690 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
214 Replicase polyprotein 1ab 720.000 35839690 CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
215 Replicase polyprotein 1ab 180.000 33191083 CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CCCCC2)C(=O)N[C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
216 Replicase polyprotein 1ab 2390.000 33191083 O=C(/C=C/c1ccccc1)N[C@H](CC1CCCCC1)C(=O)N[C@H]... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
217 Replicase polyprotein 1ab 180.000 33191083 CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CC2)C(=O)N[C@H]... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
218 Replicase polyprotein 1ab 124930.000 33191083 CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
219 Replicase polyprotein 1ab 1820.000 33191083 CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
220 Replicase polyprotein 1ab 15750.000 33191083 CC(C)C=CC(=O)c1cc(O)c2c(O)ccc(O)c2c1O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
221 Replicase polyprotein 1ab 9350.000 33191083 CCN(CC)C(=S)SSC(=S)N(CC)CC inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
222 Replicase polyprotein 1ab 21390.000 33191083 CCC(C)SSc1ncc[nH]1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
223 Replicase polyprotein 1ab 6410.000 33191083 O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
224 Replicase polyprotein 1ab 970.000 33191083 CSCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
225 Replicase polyprotein 1ab 450.000 33191083 CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
226 Replicase polyprotein 1ab 53.000 33191083 O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC1CCCC... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
227 Replicase polyprotein 1ab 40.000 33191083 O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1cccc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
228 Replicase polyprotein 1ab 5730.000 33191083 CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
229 Replicase polyprotein 1ab 3900.000 33191083 CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
230 Replicase polyprotein 1ab 10690.000 33191083 CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1cc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
231 Replicase polyprotein 1ab 8600.000 33191083 CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
232 Replicase polyprotein 1ab 3140.000 33191083 CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
233 Replicase polyprotein 1ab 2400.000 33191083 Cc1ccc(N)cc1C(=O)N[C@@H](C)c1cccc2ccccc12 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
234 Replicase polyprotein 1ab 5000.000 33191083 CC(=O)Nc1ccc(C)c(C(=O)N[C@@H](C)c2cccc3ccccc23)c1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
235 Replicase polyprotein 1ab 23500.000 33191083 Cc1ccccc1C(=O)NC(C)c1ccc2ccccc2c1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
236 Replicase polyprotein 1ab 100700.000 33191083 COc1ccc(CNC(=O)C2CCN(Cc3cccc4ccccc34)CC2)cc1 active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
237 Replicase polyprotein 1ab 8.000 36107752 O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
238 Replicase polyprotein 1ab 0.013 36107752 Cn1cnc(Cn2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
239 Replicase polyprotein 1ab 0.440 36107752 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
240 Replicase polyprotein 1ab 0.440 36107752 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc3ccccc23)CC... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
241 Replicase polyprotein 1ab 0.790 36107752 O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
242 Replicase polyprotein 1ab 0.610 36107752 O=C(NCc1cccs1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
243 Replicase polyprotein 1ab 3.000 36107752 O=C(NCc1ccco1)[C@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
244 Replicase polyprotein 1ab 0.350 36107752 O=C(NCc1ccco1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
245 Replicase polyprotein 1ab 0.400 36107752 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
246 Replicase polyprotein 1ab 0.590 36107752 O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
247 Replicase polyprotein 1ab 0.480 36107752 O=C(NCc1ccco1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
248 Replicase polyprotein 1ab 18.000 36107752 O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
249 Replicase polyprotein 1ab 4200.000 35839690 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
250 Replicase polyprotein 1ab 4.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
251 Replicase polyprotein 1ab 1700.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
252 Replicase polyprotein 1ab 7.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)(C)C)C(=O)NC(CC3CC... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
253 Replicase polyprotein 1ab 1200.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(O)cc1)C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
254 Replicase polyprotein 1ab 920.000 34798775 COc1ccc(OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
255 Replicase polyprotein 1ab 17.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
256 Replicase polyprotein 1ab 20.000 34798775 CCCCC(NC(=O)c1cc2c(OC)cccc2[nH]1)C(=O)NC(CC1CC... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
257 Replicase polyprotein 1ab 20.000 34798775 CC(C)(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CC1C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
258 Replicase polyprotein 1ab 2300.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
259 Replicase polyprotein 1ab 60.000 34798775 CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
260 Replicase polyprotein 1ab 34.000 34798775 COc1cccc2[nH]c(C(=O)NC(CCC(C)C)C(=O)NC(CC3CCNC... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
261 Replicase polyprotein 1ab 35.000 34798775 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)c... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
262 Replicase polyprotein 1ab 38.000 34798775 CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CC1CCNC... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
263 Replicase polyprotein 1ab 40.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1cccc(F... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
264 Replicase polyprotein 1ab 44.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC3CCCCC3)C(=O)NC(CC3CC... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
265 Replicase polyprotein 1ab 45.000 34798775 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
266 Replicase polyprotein 1ab 47.000 34798775 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2cc(Br)ccc2c1 active 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
267 Replicase polyprotein 1ab 50.000 34798775 O=C(Oc1cncc(Br)c1)c1ccco1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
268 Replicase polyprotein 1ab 51.000 34798775 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1 active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
269 Replicase polyprotein 1ab 53.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
270 Replicase polyprotein 1ab 53.000 34798775 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c1cc... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
271 Replicase polyprotein 1ab 53.000 34798775 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc2ccccc2s1 active 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
272 Replicase polyprotein 1ab 60.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccco1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
273 Replicase polyprotein 1ab 60.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc([N+](=O)[O-])cc... active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
274 Replicase polyprotein 1ab 65.000 34798775 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
275 Replicase polyprotein 1ab 65.000 34798775 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1 active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
276 Replicase polyprotein 1ab 74.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
277 Replicase polyprotein 1ab 79.000 34798775 COc1ccc(C(=O)OCC(=O)C(CC2CCNC2=O)NC(=O)C(CC(C)... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
278 Replicase polyprotein 1ab 80.000 34798775 O=C(Oc1cncc(Cl)c1)c1cccc2cc[nH]c12 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
279 Replicase polyprotein 1ab 82.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
280 Replicase polyprotein 1ab 83.000 34798775 COc1cccc2[nH]c(C(=O)N(C)C(CC(C)C)C(=O)NC(CC3CC... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
281 Replicase polyprotein 1ab 86.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
282 Replicase polyprotein 1ab 87.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
283 Replicase polyprotein 1ab 500.000 34798775 O=C(Oc1cncc(Cl)c1)c1cccs1 active 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
284 Replicase polyprotein 1ab 89.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccc2c(ccn2S(=O)(=O)c2cccc(... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
285 Replicase polyprotein 1ab 91.000 34798775 CC(C)(C)CC(NC(=O)C1CCCO1)C(=O)NC(CC1CCNC1=O)C(... active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
286 Replicase polyprotein 1ab 95.000 34798775 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1 active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
287 Replicase polyprotein 1ab 97.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
288 Replicase polyprotein 1ab 98.000 34798775 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
289 Replicase polyprotein 1ab 103.000 34798775 COc1cccc2[nH]c(C(=O)NC(Cc3ccccc3)C(=O)NC(CC3CC... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
290 Replicase polyprotein 1ab 105.000 34798775 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)c... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
291 Replicase polyprotein 1ab 108.000 34798775 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2oc1=O intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
292 Replicase polyprotein 1ab 400.000 34798775 CC(=O)O[Hg]c1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
293 Replicase polyprotein 1ab 112.000 34798775 CCOCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
294 Replicase polyprotein 1ab 122.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2[N+](=O)[... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
295 Replicase polyprotein 1ab 124.000 34798775 O=C(Oc1cncc(Cl)c1)c1cccc2ccccc12 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
296 Replicase polyprotein 1ab 131.000 34798775 COCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)C(CCC(C)C)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
297 Replicase polyprotein 1ab 140.000 34798775 CC(=O)N1Cc2ccccc2CC1C(=O)Oc1cncc(Cl)c1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
298 Replicase polyprotein 1ab 2200.000 34798775 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@... active 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
299 Replicase polyprotein 1ab 164.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccncc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
300 Replicase polyprotein 1ab 453.000 34798775 CC1(C)C2CN(C(=O)c3ccc4ccccc4c3)[C@@H](C(=O)N[C... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
301 Replicase polyprotein 1ab 52.000 34798775 CC1(C)C2CN(C(=O)COc3ccc4ccccc4c3)[C@@H](C(=O)N... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
302 Replicase polyprotein 1ab 17.000 34798775 CC1(C)C2CN(C(=O)CCc3cccc(F)c3)[C@@H](C(=O)N[C@... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
303 Replicase polyprotein 1ab 19.000 34798775 CC1(C)C2CN(C(=O)COc3cc(F)cc(F)c3)[C@@H](C(=O)N... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
304 Replicase polyprotein 1ab 13.000 34798775 CC1(C)C2CN(C(=O)COc3ccc(F)c(F)c3)[C@@H](C(=O)N... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
305 Replicase polyprotein 1ab 15.000 34798775 COc1ccc(OCC(=O)N2CC3C([C@@H]2C(=O)N[C@H](C=O)C... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
306 Replicase polyprotein 1ab 43.000 34798775 CC1(C)C2CN(C(=O)COc3cccc(C(F)(F)F)c3)[C@@H](C(... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
307 Replicase polyprotein 1ab 37.000 34798775 COc1ccc(OCC(=O)N2CC3C([C@@H]2C(=O)N[C@H](C=O)C... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
308 Replicase polyprotein 1ab 15.000 34798775 CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)[C@@H](C... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
309 Replicase polyprotein 1ab 51.000 34798775 CC1(C)C2CN(C(=O)COc3ccc(Cl)c(Br)c3)[C@@H](C(=O... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
310 Replicase polyprotein 1ab 13.000 34798775 CC1(C)C2CN(C(=O)COc3ccc(Br)cc3Cl)[C@@H](C(=O)N... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
311 Replicase polyprotein 1ab 19.000 34798775 CC1(C)C2CN(C(=O)COc3ccc(Cl)cc3)[C@@H](C(=O)N[C... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
312 Replicase polyprotein 1ab 12.000 34798775 CC1(C)C2CN(C(=O)COc3ccc(Cl)c(Cl)c3)[C@@H](C(=O... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
313 Replicase polyprotein 1ab 13.000 34798775 CC1(C)C2CN(C(=O)COc3ccc(Cl)cc3Cl)[C@@H](C(=O)N... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
314 Replicase polyprotein 1ab 749.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
315 Replicase polyprotein 1ab 153.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
316 Replicase polyprotein 1ab 299.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
317 Replicase polyprotein 1ab 526.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
318 Replicase polyprotein 1ab 196.000 34798775 COc1ccc(C=CC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H](C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
319 Replicase polyprotein 1ab 375.000 34798775 CN(C)c1ccc(C=CC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
320 Replicase polyprotein 1ab 7.600 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
321 Replicase polyprotein 1ab 17.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
322 Replicase polyprotein 1ab 7.600 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
323 Replicase polyprotein 1ab 378.000 34798775 CN(C)c1ccc(CCC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H]... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
324 Replicase polyprotein 1ab 36.000 34798775 COc1ccc(OCC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H](C=... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
325 Replicase polyprotein 1ab 69.000 34798775 COc1ccc(OC(C)C(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H]... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
326 Replicase polyprotein 1ab 94.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
327 Replicase polyprotein 1ab 9.200 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
328 Replicase polyprotein 1ab 35.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
329 Replicase polyprotein 1ab 17.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
330 Replicase polyprotein 1ab 30.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
331 Replicase polyprotein 1ab 20.000 34798775 Cc1cc(Cl)ccc1OCC(=O)N1CC2CCCC2[C@@H]1C(=O)N[C@... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
332 Replicase polyprotein 1ab 170.000 34798775 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
333 Replicase polyprotein 1ab 900.000 34798775 CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
334 Replicase polyprotein 1ab 710.000 34798775 O=C(C=Cc1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
335 Replicase polyprotein 1ab 182.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
336 Replicase polyprotein 1ab 186.000 34798775 CC(C)CC(NC(=O)C(NC(=O)c1ccncc1)C(C)C)C(=O)NC(C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
337 Replicase polyprotein 1ab 200.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
338 Replicase polyprotein 1ab 1000.000 34798775 CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
339 Replicase polyprotein 1ab 205.000 34798775 COc1cccc(OC)c1C(=O)OCC(=O)C(CC1CCNC1=O)NC(=O)C... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
340 Replicase polyprotein 1ab 208.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
341 Replicase polyprotein 1ab 200.000 34798775 Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
342 Replicase polyprotein 1ab 220.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
343 Replicase polyprotein 1ab 230.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccc2cc[nH]c2c1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
344 Replicase polyprotein 1ab 230.000 34798775 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
345 Replicase polyprotein 1ab 1700.000 34798775 CCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
346 Replicase polyprotein 1ab 240.000 34798775 O=C(C=Cc1ccccc1)N[C@@H](CC1CC1)C(=O)N[C@@H](C[... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
347 Replicase polyprotein 1ab 260.000 34798775 Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
348 Replicase polyprotein 1ab 270.000 34798775 CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CC... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
349 Replicase polyprotein 1ab 270.000 34798775 O=C(Oc1cncc(Cl)c1)c1cscn1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
350 Replicase polyprotein 1ab 1700.000 34798775 CCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
351 Replicase polyprotein 1ab 300.000 34798775 Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
352 Replicase polyprotein 1ab 330.000 34798775 CC(C)C[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@@H](C[C... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
353 Replicase polyprotein 1ab 333.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccccc1[N+](=O)[O-] intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
354 Replicase polyprotein 1ab 340.000 34798775 CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
355 Replicase polyprotein 1ab 340.000 34798775 COc1cccc(C(=O)Oc2cncc(Cl)c2)c1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
356 Replicase polyprotein 1ab 370.000 34798775 Cc1ccc(S(=O)(=O)N2C=CC3C=C(C(=O)Oc4cncc(Cl)c4)... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
357 Replicase polyprotein 1ab 390.000 34798775 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
358 Replicase polyprotein 1ab 70.000 34798775 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
359 Replicase polyprotein 1ab 400.000 34798775 CC(=O)n1ccc2cc(C(=O)Oc3cncc(Cl)c3)ccc21 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
360 Replicase polyprotein 1ab 2200.000 34798775 CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@@H]... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
361 Replicase polyprotein 1ab 650.000 34798775 O=c1c2ccccc2[se]n1CCO intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
362 Replicase polyprotein 1ab 410.000 34798775 O=C(O)Cn1[se]c2ccccc2c1=O intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
363 Replicase polyprotein 1ab 350.000 34798775 O=C(O)CCn1[se]c2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
364 Replicase polyprotein 1ab 130.000 34798775 O=C(O)c1ccc(-n2[se]c3ccccc3c2=O)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
365 Replicase polyprotein 1ab 150.000 34798775 O=c1c2ccccc2[se]n1-c1cccc([N+](=O)[O-])c1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
366 Replicase polyprotein 1ab 260.000 34798775 O=c1c2ccccc2[se]n1-c1ccc([N+](=O)[O-])cc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
367 Replicase polyprotein 1ab 240.000 34798775 O=c1c2ccccc2[se]n1CCN1CCOCC1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
368 Replicase polyprotein 1ab 330.000 34798775 CC(C)(C)OC(=O)NCn1[se]c2ccccc2c1=O active 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
369 Replicase polyprotein 1ab 74.000 34798775 O=c1c2ccccc2[se]n1Cc1ccco1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
370 Replicase polyprotein 1ab 660.000 34798775 O=c1[nH]sc2ccccc12 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
371 Replicase polyprotein 1ab 780.000 34798775 Cn1sc2ccccc2c1=O intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
372 Replicase polyprotein 1ab 730.000 34798775 CCCn1sc2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
373 Replicase polyprotein 1ab 410.000 34798775 O=c1c2ccccc2sn1CCO intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
374 Replicase polyprotein 1ab 480.000 34798775 CC(C)Cn1sc2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
375 Replicase polyprotein 1ab 630.000 34798775 C=CCn1sc2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
376 Replicase polyprotein 1ab 130.000 34798775 Nc1ccccc1-n1sc2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
377 Replicase polyprotein 1ab 170.000 34798775 O=c1c2ccccc2sn1Cc1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
378 Replicase polyprotein 1ab 330.000 34798775 Cc1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
379 Replicase polyprotein 1ab 390.000 34798775 O=c1c2ccccc2sn1-c1ccc(Cl)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
380 Replicase polyprotein 1ab 110.000 34798775 O=c1c2ccccc2sn1Cc1ccco1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
381 Replicase polyprotein 1ab 410.000 34798775 O=c1c2ccccc2sn1CCCc1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
382 Replicase polyprotein 1ab 490.000 34798775 O=c1c2ccccc2sn1-c1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
383 Replicase polyprotein 1ab 360.000 34798775 COC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
384 Replicase polyprotein 1ab 230.000 34798775 CCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
385 Replicase polyprotein 1ab 910.000 34798775 CCCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
386 Replicase polyprotein 1ab 380.000 34798775 O=C(NCc1ccco1)c1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
387 Replicase polyprotein 1ab 2300.000 34798775 CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
388 Replicase polyprotein 1ab 434.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccc(Cl)cc1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
389 Replicase polyprotein 1ab 1100.000 34798775 CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
390 Replicase polyprotein 1ab 450.000 34798775 CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
391 Replicase polyprotein 1ab 1200.000 34798775 CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H]... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
392 Replicase polyprotein 1ab 500.000 34798775 CN(C)c1ccc(C=CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
393 Replicase polyprotein 1ab 500.000 34798775 O=C(Oc1cncc(Br)c1)c1cccs1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
394 Replicase polyprotein 1ab 500.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
395 Replicase polyprotein 1ab 508.000 34798775 CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
396 Replicase polyprotein 1ab 510.000 34798775 CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H]... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
397 Replicase polyprotein 1ab 516.000 34798775 Clc1ccc(SSc2nnco2)cc1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
398 Replicase polyprotein 1ab 1000.000 34798775 CCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
399 Replicase polyprotein 1ab 600.000 34798775 CC[Hg]Sc1ccccc1C(=O)[O-] intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
400 Replicase polyprotein 1ab 600.000 34798775 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
401 Replicase polyprotein 1ab 650.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(N(C)C)c... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
402 Replicase polyprotein 1ab 3800.000 34798775 CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@@H](C[C@@... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
403 Replicase polyprotein 1ab 670.000 34798775 CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
404 Replicase polyprotein 1ab 684.000 34798775 O=C(Oc1cncc(Cl)c1)c1cccc([N+](=O)[O-])c1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
405 Replicase polyprotein 1ab 684.000 34798775 Clc1ccc(SSc2ncccn2)cc1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
406 Replicase polyprotein 1ab 697.000 34798775 O=C(Oc1cncc(Cl)c1)c1cccnc1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
407 Replicase polyprotein 1ab 697.000 34798775 Brc1ccc(SSc2ncccn2)cc1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
408 Replicase polyprotein 1ab 700.000 34798775 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
409 Replicase polyprotein 1ab 700.000 34798775 COc1ncccc1-c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc3... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
410 Replicase polyprotein 1ab 750.000 34798775 COc1cccc(OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
411 Replicase polyprotein 1ab 820.000 34798775 CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](C=O)C[... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
412 Replicase polyprotein 1ab 883.000 34798775 O=[N+]([O-])c1ccccc1SSc1ncccn1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
413 Replicase polyprotein 1ab 900.000 34798775 O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(Cl)=C(Cl)Cl)... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
414 Replicase polyprotein 1ab 921.000 34798775 Cc1cc(C)nc(SSc2ccccc2[N+](=O)[O-])n1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
415 Replicase polyprotein 1ab 950.000 34798775 O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
416 Replicase polyprotein 1ab 970.000 34798775 CSCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
417 Replicase polyprotein 1ab 970.000 34798775 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2cccnc2)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
418 Replicase polyprotein 1ab 980.000 34798775 O=C1C(=O)N(Cc2cc3ccccc3s2)c2c(Br)cccc21 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
419 Replicase polyprotein 1ab 1028.000 34798775 CC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)COC(=O... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
420 Replicase polyprotein 1ab 1040.000 34798775 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
421 Replicase polyprotein 1ab 1690.000 34798775 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
422 Replicase polyprotein 1ab 1076.000 34798775 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)C... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
423 Replicase polyprotein 1ab 1080.000 34798775 CC(=O)n1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
424 Replicase polyprotein 1ab 1100.000 34798775 O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(I)cc21 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
425 Replicase polyprotein 1ab 1118.000 34798775 COC(=O)c1ccccc1SSc1nnco1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
426 Replicase polyprotein 1ab 1121.000 34798775 Cc1cc(C)nc(SSc2ccc(Br)cc2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
427 Replicase polyprotein 1ab 1180.000 34798775 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
428 Replicase polyprotein 1ab 1250.000 34798775 Cc1ccc(SSc2nccs2)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
429 Replicase polyprotein 1ab 1264.000 34798775 COC(=O)c1ccccc1SSc1nc(C)co1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
430 Replicase polyprotein 1ab 1270.000 34798775 O=C(C=Cc1ccccc1)N[C@@H](CC1CCCC1)C(=O)N[C@@H](... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
431 Replicase polyprotein 1ab 7700.000 34798775 COc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
432 Replicase polyprotein 1ab 2100.000 34798775 O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
433 Replicase polyprotein 1ab 1437.000 34798775 Cc1cc(C)nc(SSc2ccc(Cl)cc2)n1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
434 Replicase polyprotein 1ab 1440.000 34798775 O=C(C=Cc1ccccc1)N[C@@H](CC1CCC1)C(=O)N[C@@H](C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
435 Replicase polyprotein 1ab 1460.000 34798775 CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(c... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
436 Replicase polyprotein 1ab 1495.000 34798775 Cc1ccc(SSc2nc(C)cc(C)n2)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
437 Replicase polyprotein 1ab 1500.000 34798775 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NCc2ccccc2... intermediate NaN NaN NaN NaN NaN ... NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN
438 Replicase polyprotein 1ab 1500.000 34798775 CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
439 Replicase polyprotein 1ab 1500.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CNc1ccccc1)C(C)... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
440 Replicase polyprotein 1ab 1506.000 34798775 CC(=O)Nc1cnc(SSc2ccccc2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
441 Replicase polyprotein 1ab 1522.000 34798775 Cc1ccc(SSc2ncccn2)cc1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
442 Replicase polyprotein 1ab 1557.000 34798775 CCOC(=O)c1ccccc1SSc1nnc(C)o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
443 Replicase polyprotein 1ab 1651.000 34798775 CC(=O)Nc1cnc(SSc2ccc(Br)cc2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
444 Replicase polyprotein 1ab 1679.000 34798775 COC(=O)c1ccccc1SSc1nnc(C)o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
445 Replicase polyprotein 1ab 1700.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(C(=O)O)... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
446 Replicase polyprotein 1ab 1713.000 34798775 Cc1nnc(SSc2ccccc2[N+](=O)[O-])o1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
447 Replicase polyprotein 1ab 1762.000 34798775 CC(=O)n1nc(SSc2ccccc2[N+](=O)[O-])nc1-c1cccnc1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
448 Replicase polyprotein 1ab 1871.000 34798775 Clc1ccc(SSc2nccs2)cc1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
449 Replicase polyprotein 1ab 1700.000 34798775 COc1ccccc1OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
450 Replicase polyprotein 1ab 1947.000 34798775 CC(=O)Nc1cnc(SSc2ccccc2[N+](=O)[O-])s1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
451 Replicase polyprotein 1ab 1950.000 34798775 O=C(C=Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
452 Replicase polyprotein 1ab 1991.000 34798775 Cc1cc(C)nc(SSc2ccccc2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
453 Replicase polyprotein 1ab 2000.000 34798775 O=C1C(=O)N(Cc2cc3ccccc3s2)c2c1cccc2[N+](=O)[O-] intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
454 Replicase polyprotein 1ab 2000.000 34798775 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccncc2)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
455 Replicase polyprotein 1ab 2000.000 34798775 Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+]... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
456 Replicase polyprotein 1ab 2000.000 34798775 CC(O)C(NC(=O)CCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
457 Replicase polyprotein 1ab 2000.000 34798775 CC(O)C(NC(=O)CC(O)C(=O)NC(C(=O)N[C@@H](Cc1cccc... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
458 Replicase polyprotein 1ab 2000.000 34798775 CC(O)C(NC(=O)C(O)C(O)C(=O)NC(C(=O)N[C@@H](Cc1c... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
459 Replicase polyprotein 1ab 2000.000 34798775 COc1c(Sc2nnnn2-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
460 Replicase polyprotein 1ab 2000.000 34798775 Cc1nc(C(=O)[C@@H](C[C@H]2CCNC2=O)NC(=O)[C@@H](... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
461 Replicase polyprotein 1ab 2029.000 34798775 O=[N+]([O-])c1ccccc1SSc1nccs1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
462 Replicase polyprotein 1ab 2075.000 34798775 COC(=O)c1nc(SSc2ccccc2[N+](=O)[O-])[nH]c1C intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
463 Replicase polyprotein 1ab 2100.000 34798775 CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
464 Replicase polyprotein 1ab 2150.000 34798775 Cn1sc(=O)n(Cc2ccccc2)c1=O intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
465 Replicase polyprotein 1ab 2200.000 34798775 CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2c... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
466 Replicase polyprotein 1ab 2211.000 34798775 Fc1ccc(SSc2nccs2)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
467 Replicase polyprotein 1ab 2250.000 34798775 CC1CCCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
468 Replicase polyprotein 1ab 2390.000 34798775 CC(C)(C)OC(=O)Nc1cccn(C(CC2CCCCC2)C(=O)NC(CC2C... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
469 Replicase polyprotein 1ab 2452.000 34798775 CCOC(=O)c1ccccc1SSc1nc(C)cs1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
470 Replicase polyprotein 1ab 2500.000 34798775 CC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2[N+](=O)[O-])... intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
471 Replicase polyprotein 1ab 4400.000 34798775 O=[N+]([O-])C(Br)(CO)CO intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
472 Replicase polyprotein 1ab 2500.000 34798775 Clc1ccc(C2C(n3ccnc3)C(c3ccc(Br)cc3)=NN2c2ccc(C... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
473 Replicase polyprotein 1ab 2555.000 34798775 Cc1csc(SSc2ccccc2[N+](=O)[O-])n1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
474 Replicase polyprotein 1ab 2565.000 34798775 CC(=O)Nc1cnc(SSc2ccc(F)cc2)s1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
475 Replicase polyprotein 1ab 2600.000 34798775 Nc1nc2nc3nc(N)sc3cc2s1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
476 Replicase polyprotein 1ab 2626.000 34798775 CC(=O)Nc1cnc(SSc2ccc(Cl)cc2)s1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
477 Replicase polyprotein 1ab 2630.000 34798775 O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
478 Replicase polyprotein 1ab 2700.000 34798775 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
479 Replicase polyprotein 1ab 2803.000 34798775 CC(=O)Nc1cnc(SSc2ccc(C)cc2)s1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
480 Replicase polyprotein 1ab 2820.000 34798775 CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)C1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
481 Replicase polyprotein 1ab 2880.000 34798775 CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OCC(O)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
482 Replicase polyprotein 1ab 2900.000 34798775 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
483 Replicase polyprotein 1ab 2900.000 34798775 CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
484 Replicase polyprotein 1ab 2900.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1cccnc1)C(C)... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
485 Replicase polyprotein 1ab 3000.000 34798775 O=C(Sc1nnc(C(F)(F)F)[nH]1)c1ccc(C#Cc2ccccc2)o1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
486 Replicase polyprotein 1ab 3000.000 34798775 O=C(CSc1nccc(-c2csc(-c3ccccc3)n2)n1)Nc1cc(Cl)c... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
487 Replicase polyprotein 1ab 3000.000 34798775 O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
488 Replicase polyprotein 1ab 3020.000 34798775 O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
489 Replicase polyprotein 1ab 5500.000 34798775 COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
490 Replicase polyprotein 1ab 3130.000 34798775 CC(=O)n1nc(SSc2ccccc2[N+](=O)[O-])nc1C intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
491 Replicase polyprotein 1ab 3180.000 34798775 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(O)C2OC(=O... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
492 Replicase polyprotein 1ab 3290.000 34798775 C/C1=C2/[N-][C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
493 Replicase polyprotein 1ab 3300.000 34798775 COc1ccccc1N=Cc1nc(-c2ccccc2)oc1OC(C)=O intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
494 Replicase polyprotein 1ab 3321.000 34798775 Brc1ccc(SSc2nccs2)cc1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
495 Replicase polyprotein 1ab 3400.000 34798775 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCN... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
496 Replicase polyprotein 1ab 3400.000 34798775 COCCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C)c2cc... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
497 Replicase polyprotein 1ab 3400.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc([N+](=O... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
498 Replicase polyprotein 1ab 3600.000 34798775 CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc3... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
499 Replicase polyprotein 1ab 3675.000 34798775 CCOC(=O)c1c[nH]c(SSc2ccc(Cl)cc2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
500 Replicase polyprotein 1ab 3800.000 34798775 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
501 Replicase polyprotein 1ab 3957.000 34798775 COC(=O)c1ccccc1SSc1nc(C(=O)OC)c(C)[nH]1 intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
502 Replicase polyprotein 1ab 4000.000 34798775 O=C(CC(SO)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
503 Replicase polyprotein 1ab 9900.000 34798775 CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[... intermediate 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
504 Replicase polyprotein 1ab 4100.000 34798775 O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
505 Replicase polyprotein 1ab 4100.000 34798775 CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
506 Replicase polyprotein 1ab 4100.000 34798775 O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
507 Replicase polyprotein 1ab 4100.000 34798775 COc1ccc(SSc2nc(-c3ccccc3)n(C(C)=O)n2)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
508 Replicase polyprotein 1ab 4126.000 34798775 COC(=O)c1nc(SSc2ccc(Cl)cc2)[nH]c1C intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
509 Replicase polyprotein 1ab 4183.000 34798775 CC(=O)n1nc(SSc2ccc(C)cc2)nc1-c1ccccc1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
510 Replicase polyprotein 1ab 10300.000 34798775 CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
511 Replicase polyprotein 1ab 4300.000 34798775 Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
512 Replicase polyprotein 1ab 4300.000 34798775 CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)C1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
513 Replicase polyprotein 1ab 4450.000 34798775 O=C1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2C1=O intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
514 Replicase polyprotein 1ab 4511.000 34798775 CCOC(=O)c1ccccc1SSc1nc(-c2ccncc2)n(C(C)=O)n1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
515 Replicase polyprotein 1ab 4600.000 34798775 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
516 Replicase polyprotein 1ab 4600.000 34798775 COc1cc(C(=S)N2CCOCC2)ccc1O intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
517 Replicase polyprotein 1ab 4620.000 34798775 O=C1O[C@H]2C(O)O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
518 Replicase polyprotein 1ab 4700.000 34798775 CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2... intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
519 Replicase polyprotein 1ab 4820.000 34798775 O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(F)cc21 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
520 Replicase polyprotein 1ab 5000.000 34798775 Cc1noc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)c1[N... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
521 Replicase polyprotein 1ab 5200.000 34798775 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)o1)c1... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
522 Replicase polyprotein 1ab 5470.000 34798775 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(OC(=O)C=C... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
523 Replicase polyprotein 1ab 5500.000 34798775 N#Cc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
524 Replicase polyprotein 1ab 5520.000 34798775 CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
525 Replicase polyprotein 1ab 10600.000 34798775 CCOc1cccc(C(=O)c2ccc(O)c(O)c2O)c1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
526 Replicase polyprotein 1ab 5654.000 34798775 CCOC(=O)c1ccccc1SSc1nc(-c2cccnc2)n(C(C)=O)n1 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
527 Replicase polyprotein 1ab 5700.000 34798775 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
528 Replicase polyprotein 1ab 5700.000 34798775 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
529 Replicase polyprotein 1ab 5730.000 34798775 CCCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC1... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
530 Replicase polyprotein 1ab 5794.000 34798775 COc1ccc(SSc2nc(-c3cccnc3)n(C(C)=O)n2)cc1 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
531 Replicase polyprotein 1ab 5850.000 34798775 C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)... intermediate NaN NaN NaN NaN NaN ... NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN
532 Replicase polyprotein 1ab 3900.000 34798775 CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
533 Replicase polyprotein 1ab 5954.000 34798775 CCOC(=O)c1ccccc1SSc1nc(C(=O)OC)c(C)[nH]1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
534 Replicase polyprotein 1ab 5950.000 34798775 O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
535 Replicase polyprotein 1ab 14400.000 34798775 O=C(CCl)N1CCN(Cc2ccsc2)CC1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
536 Replicase polyprotein 1ab 4700.000 34798775 O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
537 Replicase polyprotein 1ab 37500.000 34798775 O=C(CCl)N1CCc2sccc2C1c1cccs1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
538 Replicase polyprotein 1ab 55000.000 34798775 O=C(CCl)N1CCc2sccc2C1c1ccccc1 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
539 Replicase polyprotein 1ab 46400.000 34798775 O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
540 Replicase polyprotein 1ab 80900.000 34798775 O=C(CCl)Nc1cc(-c2ccccc2)nn1-c1ccccc1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
541 Replicase polyprotein 1ab 18200.000 34798775 COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
542 Replicase polyprotein 1ab 42100.000 34798775 N#Cc1ccc(C=C[N+](=O)[O-])cc1 inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
543 Replicase polyprotein 1ab 47500.000 34798775 COc1ccc(C=C[N+](=O)[O-])cc1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
544 Replicase polyprotein 1ab 45900.000 34798775 COc1cc(C=C[N+](=O)[O-])cc(OC)c1OC inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
545 Replicase polyprotein 1ab 14600.000 34798775 O=[N+]([O-])C=Cc1cccc(Br)c1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
546 Replicase polyprotein 1ab 142000.000 34798775 Cc1ccc(S(=O)(=O)C(C#N)=Cc2cccnc2)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
547 Replicase polyprotein 1ab 2190.000 34798775 CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
548 Replicase polyprotein 1ab 4740.000 34798775 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
549 Replicase polyprotein 1ab 5360.000 34798775 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
550 Replicase polyprotein 1ab 7540.000 34798775 CCCCCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
551 Replicase polyprotein 1ab 320.000 34798775 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
552 Replicase polyprotein 1ab 25500.000 34798775 Cc1nc(-c2ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
553 Replicase polyprotein 1ab 17900.000 34798775 CC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)c... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
554 Replicase polyprotein 1ab 39900.000 34798775 CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
555 Replicase polyprotein 1ab 7590.000 34798775 CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
556 Replicase polyprotein 1ab 14600.000 34798775 CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
557 Replicase polyprotein 1ab 5540.000 34798775 CC(C)C[C@@H](C(=O)N(C)N(C)C#N)N(C)C(=O)c1ccc(-... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
558 Replicase polyprotein 1ab 14800.000 34798775 CN1C(=O)C(NC(=O)OCc2ccccc2)CCN1C#N inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
559 Replicase polyprotein 1ab 6570.000 34798775 CC(C)(C)OC(=O)NN(C#N)CC(=O)N(Cc1ccccc1)Cc1ccccc1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
560 Replicase polyprotein 1ab 100000.000 34798775 CN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
561 Replicase polyprotein 1ab 24500.000 34798775 N#CSc1nc2ccccc2c(=S)s1 intermediate 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
562 Replicase polyprotein 1ab 1450.000 34798775 CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N(C)N(C#N)CCC(N)=O intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
563 Replicase polyprotein 1ab 2330.000 34798775 CN(C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)CCC... intermediate 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
564 Replicase polyprotein 1ab 775.000 34798775 CC(C)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
565 Replicase polyprotein 1ab 236.000 34798775 CN(C(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccc... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
566 Replicase polyprotein 1ab 37.000 34798775 CCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(... active 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
567 Replicase polyprotein 1ab 38.000 34798775 CCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1... intermediate 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
568 Replicase polyprotein 1ab 1600.000 34798775 N=C(N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)N)c(Cl)c3)o2)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
569 Replicase polyprotein 1ab 19800.000 34798775 CC(=O)OCC1O[C@@H](CS[Au])[C@@H](OC(C)=O)C(OC(C... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
570 Replicase polyprotein 1ab 22500.000 34798775 Cn1c(=O)c2c(nc3n(CC#Cc4ccc(Cl)c(Cl)c4)ccn23)n(... active 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
571 Replicase polyprotein 1ab 21700.000 34798775 O=C(Oc1cncc(Cl)c1)c1c[nH]c2ccccc12 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
572 Replicase polyprotein 1ab 1930.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccc2[nH]ccc2c1 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
573 Replicase polyprotein 1ab 227.000 34798775 O=C(Oc1cncc(Br)c1)c1cccc2[nH]ccc12 intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
574 Replicase polyprotein 1ab 354.000 34798775 O=C(Oc1cncc(Cl)c1)c1ccc2[nH]c3c(c2c1)CCCC3 active 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
575 Replicase polyprotein 1ab 23.000 34798775 O=C(Oc1cncc(Cl)c1)c1cc2c(Cl)cc(Cl)cc2[nH]1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
576 Replicase polyprotein 1ab 6000.000 34798775 Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
577 Replicase polyprotein 1ab 6000.000 34798775 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)C1=NC=NC1)c1cc... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
578 Replicase polyprotein 1ab 6100.000 34798775 N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc([N+](=O)[O-])c... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
579 Replicase polyprotein 1ab 6200.000 34798775 CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2c... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
580 Replicase polyprotein 1ab 6270.000 34798775 O=C(C=Cc1ccccc1)N[C@H](C(=O)N[C@@H](C[C@@H]1CC... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
581 Replicase polyprotein 1ab 6500.000 34798775 Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
582 Replicase polyprotein 1ab 6680.000 34798775 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(O)C2O)C(O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
583 Replicase polyprotein 1ab 6800.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
584 Replicase polyprotein 1ab 6810.000 34798775 COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
585 Replicase polyprotein 1ab 6800.000 34798775 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(F)cc3)N=C2c2ccccc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
586 Replicase polyprotein 1ab 6860.000 34798775 COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4cccc(C(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
587 Replicase polyprotein 1ab 6900.000 34798775 CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(... inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
588 Replicase polyprotein 1ab 7000.000 34798775 COC(=O)c1cc2c(O)cc(C(F)(F)F)nc2o1 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
589 Replicase polyprotein 1ab 7000.000 34798775 O=C(O[C@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2c(=O... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
590 Replicase polyprotein 1ab 7000.000 34798775 O=C1C=CC(=O)c2cn(Cc3ccccc3)cc21 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
591 Replicase polyprotein 1ab 7000.000 34798775 Cc1c(C(=O)CC2OC(=O)C(Cl)=C2Cl)sc2ccc(Cl)cc12 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
592 Replicase polyprotein 1ab 7200.000 34798775 COc1cc(CS(=O)c2nc3cccnc3s2)oc(=O)c1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
593 Replicase polyprotein 1ab 7200.000 34798775 Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
594 Replicase polyprotein 1ab 24670.000 34798775 Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
595 Replicase polyprotein 1ab 14160.000 34798775 C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
596 Replicase polyprotein 1ab 31450.000 34798775 CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
597 Replicase polyprotein 1ab 12460.000 34798775 CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
598 Replicase polyprotein 1ab 16140.000 34798775 N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
599 Replicase polyprotein 1ab 7500.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CNCc1ccccc1)C(C... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
600 Replicase polyprotein 1ab 7600.000 34798775 CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Sc1c(Cl)c(Cl)cc(Cl)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
601 Replicase polyprotein 1ab 7720.000 34798775 CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
602 Replicase polyprotein 1ab 7900.000 34798775 O=C(Oc1cccnc1)C1CCCO1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
603 Replicase polyprotein 1ab 7960.000 34798775 CC1=CC(=O)c2ccccc2C1=O intermediate 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
604 Replicase polyprotein 1ab 3140.000 34798775 CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
605 Replicase polyprotein 1ab 8000.000 34798775 CCCn1c(NCc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
606 Replicase polyprotein 1ab 8100.000 34798775 CCCCn1c(NCc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
607 Replicase polyprotein 1ab 8100.000 34798775 O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
608 Replicase polyprotein 1ab 10000.000 34798775 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
609 Replicase polyprotein 1ab 8300.000 34798775 O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
610 Replicase polyprotein 1ab 8400.000 34798775 O=C(O)c1ccc(C=C2C(=O)N(c3cccc([N+](=O)[O-])c3)... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
611 Replicase polyprotein 1ab 8400.000 34798775 CCn1c(NCc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)n... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
612 Replicase polyprotein 1ab 8500.000 34798775 CCCC[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@@H](C[C@@... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
613 Replicase polyprotein 1ab 10130.000 34798775 S=C=NCCc1ccccc1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
614 Replicase polyprotein 1ab 9000.000 34798775 CCOc1ccc(C(=O)c2ccc(O)c(O)c2O)cc1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
615 Replicase polyprotein 1ab 9090.000 34798775 O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
616 Replicase polyprotein 1ab 25000.000 34798775 O=C1OC[C@H](Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
617 Replicase polyprotein 1ab 9100.000 34798775 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
618 Replicase polyprotein 1ab 9190.000 34798775 O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccc(-c2ccc(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
619 Replicase polyprotein 1ab 9200.000 34798775 CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](NCc2ccccc2... inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
620 Replicase polyprotein 1ab 9200.000 34798775 O=[N+]([O-])c1cc(Cl)cc(Sc2cc(Cl)cc([N+](=O)[O-... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
621 Replicase polyprotein 1ab 9400.000 34798775 O=C1C(=O)N(Cc2ccc(F)cc2Cl)c2ccc(I)cc21 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
622 Replicase polyprotein 1ab 9500.000 34798775 O=C(O[C@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
623 Replicase polyprotein 1ab 9560.000 34798775 COc1ccc(C(c2c(O)c3cc(C)ccc3oc2=O)c2c(O)c3cc(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
624 Replicase polyprotein 1ab 9680.000 34798775 C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe](Cl)n3c(c(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
625 Replicase polyprotein 1ab 9800.000 34798775 COc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
626 Replicase polyprotein 1ab 9840.000 34798775 NS(=O)(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
627 Replicase polyprotein 1ab 9910.000 34798775 CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
628 Replicase polyprotein 1ab 9960.000 34798775 O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
629 Replicase polyprotein 1ab 10000.000 34798775 Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])c... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
630 Replicase polyprotein 1ab 10000.000 34798775 CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H]... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
631 Replicase polyprotein 1ab 10000.000 34798775 Cc1oc(C(C)(C)C)cc1-c1cc(NS(=O)(=O)c2cccs2)[nH]n1 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
632 Replicase polyprotein 1ab 10000.000 34798775 CC(C)(C)NC(=O)C(c1ccnnc1)N(C(=O)c1ccco1)c1ccc(... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
633 Replicase polyprotein 1ab 10000.000 34798775 Cn1nc(-c2ccc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)s... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
634 Replicase polyprotein 1ab 10000.000 34798775 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
635 Replicase polyprotein 1ab 10000.000 34798775 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
636 Replicase polyprotein 1ab 10000.000 34798775 O=c1[nH]c2ccccc2c(O)c1Sc1nnnn1-c1ccc(OCc2ccccc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
637 Replicase polyprotein 1ab 10000.000 34798775 O=c1[nH]c2cc(Cl)cc(Cl)c2c(O)c1Sc1nnnn1-c1ccc(O... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
638 Replicase polyprotein 1ab 10070.000 34798775 O=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc2... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
639 Replicase polyprotein 1ab 10170.000 34798775 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(OC(=O)C=Cc3cc... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
640 Replicase polyprotein 1ab 10200.000 34798775 CCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
641 Replicase polyprotein 1ab 10300.000 34798775 CC(C)COC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3cccc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
642 Replicase polyprotein 1ab 10380.000 34798775 CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
643 Replicase polyprotein 1ab 10690.000 34798775 CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
644 Replicase polyprotein 1ab 10600.000 34798775 N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCc2ccc([N+]... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
645 Replicase polyprotein 1ab 10680.000 34798775 C#CC[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@@H](C[C@@... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
646 Replicase polyprotein 1ab 10800.000 34798775 O=C(O)c1ccc(C=C2C(=O)N(c3cccc(Cl)c3)N=C2c2cccc... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
647 Replicase polyprotein 1ab 11000.000 34798775 CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
648 Replicase polyprotein 1ab 11000.000 34798775 CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)Nc2ccc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
649 Replicase polyprotein 1ab 11000.000 34798775 CC(=O)Nc1ccc(N(C(=O)Cn2cc(-c3ccccc3)nn2)C(C(=O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
650 Replicase polyprotein 1ab 11040.000 34798775 C=CCC=CCC=CCCCCCCCc1cccc(O)c1C(=O)O inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
651 Replicase polyprotein 1ab 11200.000 34798775 O=C1C(=O)N(Cc2cc3ccccc3s2)c2cccc(Cl)c21 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
652 Replicase polyprotein 1ab 11390.000 34798775 CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
653 Replicase polyprotein 1ab 11830.000 34798775 CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
654 Replicase polyprotein 1ab 12000.000 34798775 O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(C... inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
655 Replicase polyprotein 1ab 12000.000 34798775 COc1ccc(N2N=C(c3ccccc3)C(=Cc3ccc(C(=O)O)cc3)C2... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
656 Replicase polyprotein 1ab 12000.000 34798775 CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)Nc2ccc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
657 Replicase polyprotein 1ab 12500.000 34798775 COc1ncc(-c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
658 Replicase polyprotein 1ab 12500.000 34798775 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
659 Replicase polyprotein 1ab 12570.000 34798775 O=C(Nc1ccc(Cl)cc1)c1ccc(CN2C(=O)C(=O)c3cc(I)cc... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
660 Replicase polyprotein 1ab 12660.000 34798775 O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
661 Replicase polyprotein 1ab 13000.000 34798775 CCOC(=O)C=CC(Cc1ccccc1)NC(=O)C(CC(=O)C(NC(=O)c... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
662 Replicase polyprotein 1ab 13000.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCc1ccccc1)C(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
663 Replicase polyprotein 1ab 13000.000 34798775 O=C(Cc1cncc(Br)c1)c1ccc(-c2ccc(Cl)cc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
664 Replicase polyprotein 1ab 13000.000 34798775 Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
665 Replicase polyprotein 1ab 13000.000 34798775 Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-] inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
666 Replicase polyprotein 1ab 13000.000 34798775 C=C(Cc1cccc(C)c1)C1=CC=C(c2ccc(C)cc2)C1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
667 Replicase polyprotein 1ab 13110.000 34798775 O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccccc21 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
668 Replicase polyprotein 1ab 13300.000 34798775 CC(C)(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccc... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
669 Replicase polyprotein 1ab 13320.000 34798775 OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
670 Replicase polyprotein 1ab 13330.000 34798775 CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
671 Replicase polyprotein 1ab 13500.000 34798775 O=C1C(=O)N(CC2COc3ccccc3O2)c2ccc(I)cc21 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
672 Replicase polyprotein 1ab 13600.000 34798775 COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
673 Replicase polyprotein 1ab 13700.000 34798775 Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
674 Replicase polyprotein 1ab 13740.000 34798775 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=... inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
675 Replicase polyprotein 1ab 13900.000 34798775 Nc1ncnc2[nH]c(C(F)(F)F)nc12 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
676 Replicase polyprotein 1ab 13900.000 34798775 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2c2cccc... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
677 Replicase polyprotein 1ab 13860.000 34798775 O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
678 Replicase polyprotein 1ab 13860.000 34798775 CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4)CC... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
679 Replicase polyprotein 1ab 14000.000 34798775 O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
680 Replicase polyprotein 1ab 14000.000 34798775 Cc1csc(-c2nc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)c... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
681 Replicase polyprotein 1ab 14400.000 34798775 Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
682 Replicase polyprotein 1ab 15000.000 34798775 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
683 Replicase polyprotein 1ab 15000.000 34798775 CSc1[nH]nc(NC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
684 Replicase polyprotein 1ab 15000.000 34798775 O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)[n+]([... inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
685 Replicase polyprotein 1ab 15000.000 34798775 CSc1n[nH]c(NC(=O)c2cccs2)c1S(=O)(=O)c1ccc(Cl)cc1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
686 Replicase polyprotein 1ab 15000.000 34798775 CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
687 Replicase polyprotein 1ab 15000.000 34798775 O=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(Cl)cc1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
688 Replicase polyprotein 1ab 15000.000 34798775 O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1)Nc1c... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
689 Replicase polyprotein 1ab 15000.000 34798775 O=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(C... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
690 Replicase polyprotein 1ab 15250.000 34798775 CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
691 Replicase polyprotein 1ab 15500.000 34798775 O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
692 Replicase polyprotein 1ab 15750.000 34798775 CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
693 Replicase polyprotein 1ab 16000.000 34798775 CC1(C)CC(=O)c2c(NCc3ccco3)sc(C#N)c2C1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
694 Replicase polyprotein 1ab 16000.000 34798775 O=C(O)c1ccc(S(=O)(=O)c2cc(Br)c(O)c(Br)c2)cc1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
695 Replicase polyprotein 1ab 16000.000 34798775 CCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)c2ccc(/N=C/C... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
696 Replicase polyprotein 1ab 16000.000 34798775 CC(=O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
697 Replicase polyprotein 1ab 16900.000 34798775 N#Cc1c(-c2ccc(Cl)cc2)nc(SCCc2ccccc2)[nH]c1=O inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
698 Replicase polyprotein 1ab 17100.000 34798775 CC1=CC(=O)c2c(O)cccc2C1=O inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
699 Replicase polyprotein 1ab 17200.000 34798775 Cc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
700 Replicase polyprotein 1ab 17380.000 34798775 CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc([N+](=O)[O-])o... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
701 Replicase polyprotein 1ab 17500.000 34798775 O=C1C(=O)N(Cc2ccc(C(=O)N3CCCCC3)s2)c2ccc(I)cc21 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
702 Replicase polyprotein 1ab 17800.000 34798775 CCCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
703 Replicase polyprotein 1ab 17820.000 34798775 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
704 Replicase polyprotein 1ab 17930.000 34798775 O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
705 Replicase polyprotein 1ab 18000.000 34798775 CSc1nn(-c2c([N+](=O)[O-])c(C)nn2C)c(-c2cccs2)c... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
706 Replicase polyprotein 1ab 18000.000 34798775 O=S(=O)(Cc1[nH]c(-c2ccc(Cl)s2)c[s+]1)c1cccs1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
707 Replicase polyprotein 1ab 18000.000 34798775 CCOC(=O)C1OC1C(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1cc... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
708 Replicase polyprotein 1ab 18000.000 34798775 O=S(=O)(Cc1nc(-c2ccc(Cl)s2)cs1)c1cccs1 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
709 Replicase polyprotein 1ab 18000.000 34798775 O=C(O)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
710 Replicase polyprotein 1ab 18020.000 34798775 CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C(CC(N)=O)C4(C)... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
711 Replicase polyprotein 1ab 18200.000 34798775 Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
712 Replicase polyprotein 1ab 18200.000 34798775 O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
713 Replicase polyprotein 1ab 18280.000 34798775 O=C(O)c1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
714 Replicase polyprotein 1ab 19180.000 34798775 Cc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)c... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
715 Replicase polyprotein 1ab 20000.000 34798775 O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
716 Replicase polyprotein 1ab 20000.000 34798775 Cc1nn(C)c(NCc2ccc(-c3cccs3)s2)c1[N+](=O)[O-] inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
717 Replicase polyprotein 1ab 20000.000 34798775 O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
718 Replicase polyprotein 1ab 20300.000 34798775 COc1ccc(-c2nc(SCCc3ccccc3)[nH]c(=O)c2C#N)cc1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
719 Replicase polyprotein 1ab 20770.000 34798775 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
720 Replicase polyprotein 1ab 21100.000 34798775 CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
721 Replicase polyprotein 1ab 21490.000 34798775 COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
722 Replicase polyprotein 1ab 21520.000 34798775 Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
723 Replicase polyprotein 1ab 21520.000 34798775 O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
724 Replicase polyprotein 1ab 21520.000 34798775 O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
725 Replicase polyprotein 1ab 21520.000 34798775 CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
726 Replicase polyprotein 1ab 21700.000 34798775 Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
727 Replicase polyprotein 1ab 22100.000 34798775 O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
728 Replicase polyprotein 1ab 22270.000 34798775 Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
729 Replicase polyprotein 1ab 24800.000 34798775 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
730 Replicase polyprotein 1ab 22500.000 34798775 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
731 Replicase polyprotein 1ab 23000.000 34798775 C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
732 Replicase polyprotein 1ab 23000.000 34798775 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
733 Replicase polyprotein 1ab 23500.000 34798775 O=C1C(=O)N(C/C=C/c2cc3ccccc3s2)c2ccc(I)cc21 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
734 Replicase polyprotein 1ab 23500.000 34798775 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
735 Replicase polyprotein 1ab 23540.000 34798775 CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
736 Replicase polyprotein 1ab 23800.000 34798775 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
737 Replicase polyprotein 1ab 24000.000 34798775 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
738 Replicase polyprotein 1ab 24000.000 34798775 COc1ccc(C=CC(=O)NC(CC(C)C)C(=O)N[C@H](Cc2ccccc... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
739 Replicase polyprotein 1ab 24000.000 34798775 CC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
740 Replicase polyprotein 1ab 24140.000 34798775 CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
741 Replicase polyprotein 1ab 24150.000 34798775 CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
742 Replicase polyprotein 1ab 24150.000 34798775 CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
743 Replicase polyprotein 1ab 24300.000 34798775 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2c2... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
744 Replicase polyprotein 1ab 24330.000 34798775 COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
745 Replicase polyprotein 1ab 24900.000 34798775 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2cc(-c3cccc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
746 Replicase polyprotein 1ab 24970.000 34798775 Cc1[nH]c(C=C2C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
747 Replicase polyprotein 1ab 25000.000 34798775 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
748 Replicase polyprotein 1ab 25000.000 34798775 Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cc... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
749 Replicase polyprotein 1ab 25000.000 34798775 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
750 Replicase polyprotein 1ab 25000.000 34798775 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
751 Replicase polyprotein 1ab 25000.000 34798775 O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
752 Replicase polyprotein 1ab 25300.000 34798775 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
753 Replicase polyprotein 1ab 26000.000 34798775 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
754 Replicase polyprotein 1ab 26300.000 34798775 COc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
755 Replicase polyprotein 1ab 27100.000 34798775 CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
756 Replicase polyprotein 1ab 27770.000 34798775 O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
757 Replicase polyprotein 1ab 28000.000 34798775 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
758 Replicase polyprotein 1ab 28000.000 34798775 O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)c1cncc(Br)c1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
759 Replicase polyprotein 1ab 28100.000 34798775 CC(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
760 Replicase polyprotein 1ab 28850.000 34798775 O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1... inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
761 Replicase polyprotein 1ab 30000.000 34798775 CCCc1cc(O)nc(SCC(=O)Nc2ccc(Cl)cc2)n1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
762 Replicase polyprotein 1ab 31620.000 34798775 O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
763 Replicase polyprotein 1ab 31710.000 34798775 O=C1Nc2ccc(S(=O)(=O)N3CCN(Cc4cccc(Cl)c4)CC3)cc... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
764 Replicase polyprotein 1ab 32000.000 34798775 CCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(/N=C/C(C(=O)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
765 Replicase polyprotein 1ab 32080.000 34798775 COc1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)C(=O)N4... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
766 Replicase polyprotein 1ab 32000.000 34798775 COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
767 Replicase polyprotein 1ab 34910.000 34798775 O=C1Nc2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)cc2C1=O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
768 Replicase polyprotein 1ab 35000.000 34798775 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
769 Replicase polyprotein 1ab 35200.000 34798775 N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
770 Replicase polyprotein 1ab 36000.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccc([N+](=O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
771 Replicase polyprotein 1ab 38400.000 34798775 COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
772 Replicase polyprotein 1ab 37000.000 34798775 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
773 Replicase polyprotein 1ab 38570.000 34798775 Cc1ccc(C(=O)NC(=Cc2ccc(-c3cccc([N+](=O)[O-])c3... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
774 Replicase polyprotein 1ab 39000.000 34798775 CCOC(=O)C=CC(Cc1ccccc1)NC(=O)C(Cc1ccc(F)cc1)NC... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
775 Replicase polyprotein 1ab 39000.000 34798775 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
776 Replicase polyprotein 1ab 39000.000 34798775 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cnco1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
777 Replicase polyprotein 1ab 38700.000 34798775 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
778 Replicase polyprotein 1ab 39200.000 34798775 NC(=O)Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
779 Replicase polyprotein 1ab 39480.000 34798775 O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
780 Replicase polyprotein 1ab 39870.000 34798775 O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(S(=O)(=O)N3CC... inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
781 Replicase polyprotein 1ab 40000.000 34798775 O=C(Cc1nccs1)c1nccs1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
782 Replicase polyprotein 1ab 40000.000 34798775 CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)C(F)(F)F inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
783 Replicase polyprotein 1ab 40000.000 34798775 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
784 Replicase polyprotein 1ab 40000.000 34798775 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
785 Replicase polyprotein 1ab 40000.000 34798775 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
786 Replicase polyprotein 1ab 40000.000 34798775 COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[n... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
787 Replicase polyprotein 1ab 40000.000 34798775 CC(C)c1ccc(NC(=O)CSc2nccc(-c3cccs3)n2)cc1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
788 Replicase polyprotein 1ab 40000.000 34798775 O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
789 Replicase polyprotein 1ab 41390.000 34798775 Cc1ccc(C(=O)NC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
790 Replicase polyprotein 1ab 41800.000 34798775 CCCCN1C(=O)C(=O)c2cc(I)ccc21 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
791 Replicase polyprotein 1ab 42000.000 34798775 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)N=C... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
792 Replicase polyprotein 1ab 42190.000 34798775 O=C(NC(Nc1ccccc1)C(=O)O)C(=CC=Cc1ccccc1)NC(=O)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
793 Replicase polyprotein 1ab 42790.000 34798775 O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)o... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
794 Replicase polyprotein 1ab 45000.000 34798775 CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
795 Replicase polyprotein 1ab 45000.000 34798775 COc1ccc(NC(=O)CSc2nc(O)cc(-c3ccccc3)n2)cc1OC inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
796 Replicase polyprotein 1ab 46000.000 34798775 CCOC(=O)c1cc(=O)oc2cc(O)c(O)cc12 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
797 Replicase polyprotein 1ab 47000.000 34798775 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ncco1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
798 Replicase polyprotein 1ab 48000.000 34798775 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
799 Replicase polyprotein 1ab 49000.000 34798775 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
800 Replicase polyprotein 1ab 49000.000 34798775 Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
801 Replicase polyprotein 1ab 49600.000 34798775 CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
802 Replicase polyprotein 1ab 49960.000 34798775 CC(=O)CCC(=O)N1N=C(c2c(O)nc3ccc(C)cc3c2-c2cccc... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
803 Replicase polyprotein 1ab 50000.000 34798775 O=C1C(=O)N(Cc2ccccc2)c2ccc(I)cc21 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
804 Replicase polyprotein 1ab 50000.000 34798775 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cccs1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
805 Replicase polyprotein 1ab 51330.000 34798775 O=C1Nc2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2C1=O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
806 Replicase polyprotein 1ab 53000.000 34798775 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
807 Replicase polyprotein 1ab 56000.000 34798775 O=c1c(O)cc(C2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(C3Oc... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
808 Replicase polyprotein 1ab 56240.000 34798775 Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c(Br)c1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
809 Replicase polyprotein 1ab 57000.000 34798775 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
810 Replicase polyprotein 1ab 57000.000 34798775 O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
811 Replicase polyprotein 1ab 58350.000 34798775 Nc1nc(CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cs1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
812 Replicase polyprotein 1ab 60000.000 34798775 COc1cccc(-c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
813 Replicase polyprotein 1ab 60000.000 34798775 CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
814 Replicase polyprotein 1ab 61460.000 34798775 O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)o... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
815 Replicase polyprotein 1ab 62000.000 34798775 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
816 Replicase polyprotein 1ab 63000.000 34798775 O=C[C@H](Cc1cnc[nH]1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
817 Replicase polyprotein 1ab 62790.000 34798775 COc1cc(C2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
818 Replicase polyprotein 1ab 64000.000 34798775 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
819 Replicase polyprotein 1ab 67200.000 34798775 CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
820 Replicase polyprotein 1ab 68000.000 34798775 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
821 Replicase polyprotein 1ab 70000.000 34798775 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
822 Replicase polyprotein 1ab 70000.000 34798775 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
823 Replicase polyprotein 1ab 71000.000 34798775 CN1C(=O)C(=O)c2cc(C(N)=O)ccc21 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
824 Replicase polyprotein 1ab 72300.000 34798775 COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc... inactive 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
825 Replicase polyprotein 1ab 75000.000 34798775 Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
826 Replicase polyprotein 1ab 75000.000 34798775 O=C(Cc1cncc(Br)c1)c1cnc(-c2ccc(Cl)cc2)o1 inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
827 Replicase polyprotein 1ab 75000.000 34798775 Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC(C)(... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
828 Replicase polyprotein 1ab 76740.000 34798775 CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
829 Replicase polyprotein 1ab 77090.000 34798775 COc1cc(C=NNC(=O)C(=Cc2ccccc2)NC(=O)c2ccccc2)cc... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
830 Replicase polyprotein 1ab 80000.000 34798775 CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
831 Replicase polyprotein 1ab 80000.000 34798775 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
832 Replicase polyprotein 1ab 80460.000 34798775 COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1=Cc1ccc(OCC(=... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
833 Replicase polyprotein 1ab 82910.000 34798775 CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
834 Replicase polyprotein 1ab 85000.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)Oc1ccccc1)C(C)C... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
835 Replicase polyprotein 1ab 89100.000 34798775 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
836 Replicase polyprotein 1ab 90720.000 34798775 O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)NC... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
837 Replicase polyprotein 1ab 95000.000 34798775 CCCCN(C)C[C@H]1O[C@H](CN[C@H](C=O)Cc2c[nH]cn2)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
838 Replicase polyprotein 1ab 100000.000 34798775 Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
839 Replicase polyprotein 1ab 100000.000 34798775 Cn1c(=O)c2c(ncn2C)n(C)c1=O inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
840 Replicase polyprotein 1ab 100000.000 34798775 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
841 Replicase polyprotein 1ab 100000.000 34798775 O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
842 Replicase polyprotein 1ab 100000.000 34798775 O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1c... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
843 Replicase polyprotein 1ab 100000.000 34798775 Cn1c(=O)c2[nH]cnc2n(C)c1=O inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
844 Replicase polyprotein 1ab 100000.000 34798775 Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
845 Replicase polyprotein 1ab 101380.000 34798775 Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2c... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
846 Replicase polyprotein 1ab 108000.000 34798775 O=C[C@H](Cc1cnc[nH]1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
847 Replicase polyprotein 1ab 128900.000 34798775 CC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(CO)CCC[... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
848 Replicase polyprotein 1ab 135000.000 34798775 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
849 Replicase polyprotein 1ab 135000.000 34798775 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
850 Replicase polyprotein 1ab 137700.000 34798775 C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
851 Replicase polyprotein 1ab 163200.000 34798775 CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(C=O)[C@@... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
852 Replicase polyprotein 1ab 175000.000 34798775 O=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@H]2CCCC[C@@H]... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
853 Replicase polyprotein 1ab 189100.000 34798775 CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
854 Replicase polyprotein 1ab 200000.000 34798775 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
855 Replicase polyprotein 1ab 200000.000 34798775 Cc1cc(O)nc(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
856 Replicase polyprotein 1ab 200000.000 34798775 CC(C)c1ccc(NC(=O)CSc2nccc(-c3csc(COc4ccccc4Cl)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
857 Replicase polyprotein 1ab 200000.000 34798775 COC(OC)c1cc(O)nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
858 Replicase polyprotein 1ab 200000.000 34798775 CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
859 Replicase polyprotein 1ab 200000.000 34798775 N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
860 Replicase polyprotein 1ab 207000.000 34798775 COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
861 Replicase polyprotein 1ab 210000.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
862 Replicase polyprotein 1ab 220800.000 34798775 CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CO)[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
863 Replicase polyprotein 1ab 226700.000 34798775 C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
864 Replicase polyprotein 1ab 233400.000 34798775 CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
865 Replicase polyprotein 1ab 240000.000 34798775 O=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
866 Replicase polyprotein 1ab 250000.000 34798775 CCOC(=O)c1cnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1N inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
867 Replicase polyprotein 1ab 250000.000 34798775 CC(C)COC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
868 Replicase polyprotein 1ab 260000.000 34798775 CCCCN(C)C[C@H]1O[C@@H](CN[C@H](C=O)Cc2c[nH]cn2... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
869 Replicase polyprotein 1ab 260000.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
870 Replicase polyprotein 1ab 280000.000 34798775 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCC(C)(C)C)C(C)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
871 Replicase polyprotein 1ab 280800.000 34798775 O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
872 Replicase polyprotein 1ab 283500.000 34798775 C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
873 Replicase polyprotein 1ab 300000.000 34798775 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc1ccccc1)NC(=... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
874 Replicase polyprotein 1ab 300000.000 34798775 CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
875 Replicase polyprotein 1ab 300000.000 34798775 COc1cccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
876 Replicase polyprotein 1ab 300000.000 34798775 CC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cc... inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
877 Replicase polyprotein 1ab 350000.000 34798775 CC(C)(C)c1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O... inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
878 Replicase polyprotein 1ab 400000.000 34798775 COc1ccc(-c2ccnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1 inactive 1.0 1.0 1.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
879 Replicase polyprotein 1ab 440000.000 34798775 CCCCN(C)C[C@@H]1O[C@@H](CN[C@H](C=O)Cc2c[nH]cn... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
880 Replicase polyprotein 1ab 500000.000 34798775 Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(Cl)cc2F)n1 inactive 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
881 Replicase polyprotein 1ab 800000.000 34798775 CCOC(=O)C=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)C(CC=C... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
882 Replicase polyprotein 1ab 870000.000 34798775 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
883 Replicase polyprotein 1ab 2000000.000 34798775 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 1.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0

884 rows × 886 columns

In [5]:
df8=df8.drop('Target Name',axis=1)
In [6]:
df88=df8.drop( 'Binding db',axis=1)
In [7]:
df88
Out[7]:
activity SMILES bioactivity PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 ... PubchemFP871 PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880
0 1600.000 O=C(NCc1cccs1)[C@@H]1CN(C(=O)C(F)(F)S(=O)(=O)F... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
1 180.000 O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
2 310.000 O=C(NCc1cccs1)[C@@H]1CN(C(=O)CBr)CCN1c1ccc(Cl)... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
3 2800.000 C#CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
4 400.000 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1cc... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
5 5100.000 O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccc(Cl)c(Cl... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6 92.000 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7 0.270 COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
8 530.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
9 670.000 O=c1c2ccccc2[se]n1-c1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
10 8.000 [2H][C@](C(=O)N[C@@H](C)c1ccc(F)cc1)(c1cccnc1)... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
11 30.000 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
12 10960.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
13 670.000 C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
14 6600.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
15 26100.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
16 5800.000 CC1(C)[C@H](C(=O)OCc2ccccc2F)N2C(=O)[C@@H](NC(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
17 9200.000 CC1(C)[C@H](C(=O)OCc2cccc(F)c2)N2C(=O)[C@@H](N... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
18 7400.000 CC1(C)[C@H](C(=O)OCc2ccc(F)cc2)N2C(=O)[C@@H](N... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
19 16900.000 CC1(C)[C@H](C(=O)OCc2cc(F)cc(F)c2)N2C(=O)[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
20 3600.000 CC1(C)[C@H](C(=O)OCc2ccc(F)cc2F)N2C(=O)[C@@H](... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
21 1600.000 CC1(C)[C@H](C(=O)OCc2c(F)cc(F)cc2F)N2C(=O)[C@@... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
22 35300.000 CC1(C)[C@H](C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
23 13300.000 CC1(C)[C@H](C(=O)OCc2cccc([N+](=O)[O-])c2)N2C(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
24 31100.000 COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)COc4... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
25 10200.000 CC1(C)[C@H](C(=O)OCc2ccc(C(F)(F)F)o2)N2C(=O)[C... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
26 9000.000 Cc1cc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)COc4cc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
27 7900.000 COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
28 5200.000 CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
29 3000.000 C#CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
30 9700.000 CC1(C)[C@H](C(=O)OCC#N)N2C(=O)[C@@H](NC(=O)COc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
31 6600.000 CC1(C)[C@H](C(=O)OCOc2ccccc2)N2C(=O)[C@@H](NC(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
32 45700.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
33 5300.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
34 2800.000 COc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)OCc4... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
35 2300.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
36 4100.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
37 42100.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
38 700.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)C(Br)(Br)[C... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
39 10100.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](Br)[C... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
40 24200.000 CC1(C)[C@H](C(=O)O)N2C(=O)C(Br)(Br)[C@H]2S1(=O)=O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
41 600.000 CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
42 500.000 CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
43 22900.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
44 200.000 C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
45 280.000 C[C@H](NC(=O)C(c1cnccn1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
46 510.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
47 560.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
48 660.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
49 670.000 C[C@H](NC(=O)C(c1cnccn1)N(C(=O)c1c[nH]cn1)c1cc... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
50 810.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(C... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
51 940.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
52 960.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cc... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
53 1050.000 O=C(NCCCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccco1)c1c... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
54 1480.000 O=C(NCC(c1ccccc1)c1ccccc1)C(c1cccnc1)N(C(=O)c1... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
55 1810.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
56 1970.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc([... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
57 2140.000 CC(C)(C)CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
58 2390.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
59 2470.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
60 2510.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
61 2540.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
62 2680.000 O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
63 3860.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CC2)c2c... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
64 4100.000 O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
65 4930.000 CC(C)(C)NC(=O)C(c1cnccn1)N(C(=O)c1ccco1)c1ccc(... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
66 4970.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1cnco1)c1ccc(-... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
67 5370.000 CC(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
68 5460.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(N... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
69 5700.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
70 5820.000 O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1c... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
71 7270.000 O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1cc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
72 7490.000 COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)c2ccco2)c2ccc(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
73 7810.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)Nc2ccc(F)c... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
74 8130.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCn2nnc3cc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
75 12090.000 O=C(NC1CC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
76 13240.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
77 21880.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
78 35100.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
79 21280.000 Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2ccc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
80 300.000 O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
81 25020.000 Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/NC(=O)c3nonc3... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
82 17500.000 Cc1cc(-c2ccc(/C=N/NC(=O)Cn3nnnc3N)o2)c([N+](=O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
83 10760.000 Cc1c(NC(=S)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
84 8080.000 NC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
85 9690.000 NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
86 10880.000 NC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
87 17530.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
88 9090.000 NC(=S)N/N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
89 4140.000 N#Cc1cc(-c2ccc(/C=N/NC(N)=S)o2)ccc1O intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
90 5810.000 COc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1OC inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
91 7090.000 NC(=S)N/N=C/c1ccc(-c2ccncc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
92 8760.000 NC(=S)N/N=C/c1ccc(-c2ccc(F)nc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
93 10400.000 NC(=S)N/N=C/c1ccc(-c2ccc3cccnc3c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
94 10300.000 NC(=S)N/N=C/c1ccc(-c2cnc3ccccc3c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
95 1550.000 NC(=S)N/N=C/c1ccc(Cc2ccccc2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
96 4000.000 NC(=O)c1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
97 5390.000 NC(=S)N/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
98 4050.000 NC(=S)N/N=C/c1ccc(-c2ccccc2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
99 8140.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2F)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
100 4690.000 Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(N)=S)o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
101 1570.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(O)c2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
102 32530.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
103 40590.000 NC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2Cl)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
104 25390.000 NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
105 10000.000 NC(=S)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
106 24560.000 NC(=S)N/N=C/c1cc(-c2ccc(C(=O)O)cc2)co1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
107 5780.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)s1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
108 5440.000 NC(=S)N/N=C/c1cccc(-c2ccc(C(=O)O)cc2)c1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
109 670.000 CC(C)(C)OC(=O)Nc1cccn(C(=O)N[C@@H](CC2CC2)C(=O... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
110 4130.000 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
111 15.000 CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CC... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
112 940.000 O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
113 2500.000 Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
114 143.000 O=C(Sc1nncs1)c1cc2ccccc2[nH]1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
115 624.000 Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
116 60.000 Cc1nnc(SC(=O)c2cccc3[nH]ccc23)s1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
117 72.000 Cc1nnc(SC(=O)c2ccc3[nH]ccc3c2)s1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
118 55.000 Cc1nnc(SC(=O)c2ccc3cc[nH]c3c2)s1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
119 159.000 Cc1nnc(SC(=O)c2cccc3cc[nH]c23)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
120 349.000 Cc1nnc(SC(=O)c2cc3ccccc3n2C)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
121 91.000 CSc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
122 147.000 COc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
123 1220.000 Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
124 281.000 Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)n1C(=O)c1cc2cccc... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
125 316.000 Cc1nnc(SC(=O)c2cc3ccccc3o2)s1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
126 481.000 Cc1nnc(SC(=O)c2ccc(Br)o2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
127 34.000 Cc1nnc(SC(=O)c2ccc(-c3ccccc3)o2)s1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
128 250.000 Cc1nnc(SC(=O)c2ccc(C#Cc3ccccc3)o2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
129 235.000 Cc1nnc(SC(=O)c2ccc(-c3ccccc3)[nH]2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
130 454.000 Cc1nnc(SC(=O)c2ccc3ccccc3c2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
131 11.000 O=C(Sc1ncccn1)c1cc2ccccc2[nH]1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
132 88.000 Cc1ccnc(SC(=O)c2cc3ccccc3[nH]2)n1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
133 2030.000 Cc1cc(C)nc(SC(=O)c2cc3ccccc3[nH]2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
134 18.000 O=C(Sc1ncccn1)c1ccc(-c2ccccc2)o1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
135 288.000 Cc1cc(C)nc(SC(=O)c2ccc(C#Cc3ccccc3)o2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
136 16.000 O=C(Sc1ncccn1)c1cc2ccccc2s1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
137 14.000 O=C(Sc1ncccn1)c1ccc(-c2ccccc2)s1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
138 14.000 O=C(Sc1ncccn1)c1ccc(-c2ccc(Br)cc2)s1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
139 21.000 O=C(Sc1ncccn1)c1ccc2ccccc2n1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
140 551.000 COc1ccc2cc([C@H](C)C(=O)Sc3ncccn3)ccc2c1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
141 117.000 O=C(Sc1nc2ccccc2s1)c1cc2ccccc2[nH]1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
142 166.000 O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
143 255.000 O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccc(Br)cc2)o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
144 190.000 O=C(Sc1nc2ccccc2s1)c1cc2ccccc2s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
145 125.000 O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
146 89.000 O=C(Sc1nc2ccccc2s1)c1ccc2ccccc2n1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
147 313.000 O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
148 34.000 O=C(Oc1cncc(Cl)c1)c1cc2cc(Cl)ccc2[nH]1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
149 2350.000 Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
150 2080.000 O=C(NCCN1C(=O)C=CC1=O)c1cc2ccccc2[nH]1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
151 4030.000 S=C(SSC(=S)N1CCOCC1)N1CCOCC1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
152 19.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4c(F)n(C)nc4cc3Cl)n(Cc3... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
153 14.000 CCn1cc2cc(Nc3nc(=O)n(Cc4ncn(C)n4)c(=O)n3Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
154 9.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(CC(F)F)nc4cc3Cl)n(C... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
155 5.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
156 10.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
157 15.000 Cn1cnc(Cn2c(=O)nc(NC3=CC4CCOC4C=C3Cl)n(Cc3cc(F... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
158 5.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
159 10.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
160 780.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3ccc... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
161 6.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
162 4.000 Cn1cc2cc(Nc3nc(=O)n(Cc4cc5ccsc5[nH]c4=O)c(=O)n... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
163 14.000 Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
164 2.000 Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
165 12.000 Cn1cc2cc(Nc3nc(=O)n(-c4cncc5c4COC5)c(=O)n3Cc3c... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
166 9.000 Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
167 360.000 Cn1cc2cc(Nc3nc(=O)n(-c4cncc(C(F)(F)F)c4)c(=O)n... active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
168 100.000 Cn1cc2cc(Nc3nc(=O)n(Cc4cc(Cl)ccn4)c(=O)n3Cc3cc... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
169 140.000 CCNC(=O)Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
170 260.000 Cc1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
171 19.000 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
172 11.000 C=C(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
173 4.800 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
174 5.200 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
175 150.000 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
176 60.000 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
177 36.000 CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
178 13.000 CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
179 16.000 CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
180 77.000 CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
181 49.000 CC(C)(C)C[C@H](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
182 350.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
183 8.400 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
184 650.000 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(Cl)c1)C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
185 530.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
186 160.000 CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](C... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
187 52.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
188 66.000 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
189 30.000 CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1C... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
190 8.500 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
191 15.000 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
192 33.000 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
193 60.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
194 47.000 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
195 105.000 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
196 9.300 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
197 40.000 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
198 360.000 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
199 620.000 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
200 75.000 CCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
201 370.000 CCCCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
202 720.000 CCCCCCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
203 120.000 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
204 23.000 CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
205 17.000 CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
206 26.000 CC(C)(C)NC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
207 180.000 CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
208 150.000 CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
209 22.000 CC(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
210 45.000 CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
211 59.000 CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2[... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
212 97.000 C[C@@H](OC(C)(C)C)[C@H](NC(=O)NC(C)(C)C)C(=O)N... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
213 120.000 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
214 720.000 CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
215 180.000 CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CCCCC2)C(=O)N[C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
216 2390.000 O=C(/C=C/c1ccccc1)N[C@H](CC1CCCCC1)C(=O)N[C@H]... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
217 180.000 CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CC2)C(=O)N[C@H]... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
218 124930.000 CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
219 1820.000 CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
220 15750.000 CC(C)C=CC(=O)c1cc(O)c2c(O)ccc(O)c2c1O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
221 9350.000 CCN(CC)C(=S)SSC(=S)N(CC)CC inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
222 21390.000 CCC(C)SSc1ncc[nH]1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
223 6410.000 O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
224 970.000 CSCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
225 450.000 CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
226 53.000 O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC1CCCC... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
227 40.000 O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1cccc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
228 5730.000 CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
229 3900.000 CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
230 10690.000 CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1cc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
231 8600.000 CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
232 3140.000 CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
233 2400.000 Cc1ccc(N)cc1C(=O)N[C@@H](C)c1cccc2ccccc12 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
234 5000.000 CC(=O)Nc1ccc(C)c(C(=O)N[C@@H](C)c2cccc3ccccc23)c1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
235 23500.000 Cc1ccccc1C(=O)NC(C)c1ccc2ccccc2c1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
236 100700.000 COc1ccc(CNC(=O)C2CCN(Cc3cccc4ccccc34)CC2)cc1 active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
237 8.000 O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
238 0.013 Cn1cnc(Cn2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
239 0.440 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
240 0.440 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc3ccccc23)CC... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
241 0.790 O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
242 0.610 O=C(NCc1cccs1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
243 3.000 O=C(NCc1ccco1)[C@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
244 0.350 O=C(NCc1ccco1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
245 0.400 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
246 0.590 O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
247 0.480 O=C(NCc1ccco1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
248 18.000 O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
249 4200.000 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
250 4.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
251 1700.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
252 7.000 COc1cccc2[nH]c(C(=O)NC(CC(C)(C)C)C(=O)NC(CC3CC... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
253 1200.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(O)cc1)C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
254 920.000 COc1ccc(OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
255 17.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
256 20.000 CCCCC(NC(=O)c1cc2c(OC)cccc2[nH]1)C(=O)NC(CC1CC... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
257 20.000 CC(C)(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CC1C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
258 2300.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
259 60.000 CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
260 34.000 COc1cccc2[nH]c(C(=O)NC(CCC(C)C)C(=O)NC(CC3CCNC... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
261 35.000 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)c... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
262 38.000 CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CC1CCNC... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
263 40.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1cccc(F... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
264 44.000 COc1cccc2[nH]c(C(=O)NC(CC3CCCCC3)C(=O)NC(CC3CC... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
265 45.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
266 47.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2cc(Br)ccc2c1 active 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
267 50.000 O=C(Oc1cncc(Br)c1)c1ccco1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
268 51.000 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1 active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
269 53.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
270 53.000 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c1cc... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
271 53.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc2ccccc2s1 active 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
272 60.000 O=C(Oc1cncc(Cl)c1)c1ccco1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
273 60.000 O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc([N+](=O)[O-])cc... active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
274 65.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
275 65.000 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1 active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
276 74.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
277 79.000 COc1ccc(C(=O)OCC(=O)C(CC2CCNC2=O)NC(=O)C(CC(C)... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
278 80.000 O=C(Oc1cncc(Cl)c1)c1cccc2cc[nH]c12 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
279 82.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
280 83.000 COc1cccc2[nH]c(C(=O)N(C)C(CC(C)C)C(=O)NC(CC3CC... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
281 86.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
282 87.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
283 500.000 O=C(Oc1cncc(Cl)c1)c1cccs1 active 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
284 89.000 O=C(Oc1cncc(Cl)c1)c1ccc2c(ccn2S(=O)(=O)c2cccc(... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
285 91.000 CC(C)(C)CC(NC(=O)C1CCCO1)C(=O)NC(CC1CCNC1=O)C(... active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
286 95.000 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1 active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
287 97.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
288 98.000 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
289 103.000 COc1cccc2[nH]c(C(=O)NC(Cc3ccccc3)C(=O)NC(CC3CC... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
290 105.000 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)c... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
291 108.000 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2oc1=O intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
292 400.000 CC(=O)O[Hg]c1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
293 112.000 CCOCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
294 122.000 O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2[N+](=O)[... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
295 124.000 O=C(Oc1cncc(Cl)c1)c1cccc2ccccc12 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
296 131.000 COCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)C(CCC(C)C)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
297 140.000 CC(=O)N1Cc2ccccc2CC1C(=O)Oc1cncc(Cl)c1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
298 2200.000 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@... active 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
299 164.000 O=C(Oc1cncc(Cl)c1)c1ccncc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
300 453.000 CC1(C)C2CN(C(=O)c3ccc4ccccc4c3)[C@@H](C(=O)N[C... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
301 52.000 CC1(C)C2CN(C(=O)COc3ccc4ccccc4c3)[C@@H](C(=O)N... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
302 17.000 CC1(C)C2CN(C(=O)CCc3cccc(F)c3)[C@@H](C(=O)N[C@... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
303 19.000 CC1(C)C2CN(C(=O)COc3cc(F)cc(F)c3)[C@@H](C(=O)N... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
304 13.000 CC1(C)C2CN(C(=O)COc3ccc(F)c(F)c3)[C@@H](C(=O)N... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
305 15.000 COc1ccc(OCC(=O)N2CC3C([C@@H]2C(=O)N[C@H](C=O)C... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
306 43.000 CC1(C)C2CN(C(=O)COc3cccc(C(F)(F)F)c3)[C@@H](C(... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
307 37.000 COc1ccc(OCC(=O)N2CC3C([C@@H]2C(=O)N[C@H](C=O)C... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
308 15.000 CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)[C@@H](C... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
309 51.000 CC1(C)C2CN(C(=O)COc3ccc(Cl)c(Br)c3)[C@@H](C(=O... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
310 13.000 CC1(C)C2CN(C(=O)COc3ccc(Br)cc3Cl)[C@@H](C(=O)N... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
311 19.000 CC1(C)C2CN(C(=O)COc3ccc(Cl)cc3)[C@@H](C(=O)N[C... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
312 12.000 CC1(C)C2CN(C(=O)COc3ccc(Cl)c(Cl)c3)[C@@H](C(=O... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
313 13.000 CC1(C)C2CN(C(=O)COc3ccc(Cl)cc3Cl)[C@@H](C(=O)N... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
314 749.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
315 153.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
316 299.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
317 526.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
318 196.000 COc1ccc(C=CC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H](C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
319 375.000 CN(C)c1ccc(C=CC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
320 7.600 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
321 17.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
322 7.600 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
323 378.000 CN(C)c1ccc(CCC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H]... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
324 36.000 COc1ccc(OCC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H](C=... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
325 69.000 COc1ccc(OC(C)C(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H]... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
326 94.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
327 9.200 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
328 35.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
329 17.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
330 30.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
331 20.000 Cc1cc(Cl)ccc1OCC(=O)N1CC2CCCC2[C@@H]1C(=O)N[C@... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
332 170.000 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
333 900.000 CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
334 710.000 O=C(C=Cc1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
335 182.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
336 186.000 CC(C)CC(NC(=O)C(NC(=O)c1ccncc1)C(C)C)C(=O)NC(C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
337 200.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
338 1000.000 CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
339 205.000 COc1cccc(OC)c1C(=O)OCC(=O)C(CC1CCNC1=O)NC(=O)C... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
340 208.000 O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
341 200.000 Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
342 220.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
343 230.000 O=C(Oc1cncc(Cl)c1)c1ccc2cc[nH]c2c1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
344 230.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
345 1700.000 CCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
346 240.000 O=C(C=Cc1ccccc1)N[C@@H](CC1CC1)C(=O)N[C@@H](C[... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
347 260.000 Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
348 270.000 CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CC... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
349 270.000 O=C(Oc1cncc(Cl)c1)c1cscn1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
350 1700.000 CCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
351 300.000 Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
352 330.000 CC(C)C[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@@H](C[C... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
353 333.000 O=C(Oc1cncc(Cl)c1)c1ccccc1[N+](=O)[O-] intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
354 340.000 CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
355 340.000 COc1cccc(C(=O)Oc2cncc(Cl)c2)c1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
356 370.000 Cc1ccc(S(=O)(=O)N2C=CC3C=C(C(=O)Oc4cncc(Cl)c4)... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
357 390.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
358 70.000 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
359 400.000 CC(=O)n1ccc2cc(C(=O)Oc3cncc(Cl)c3)ccc21 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
360 2200.000 CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@@H]... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
361 650.000 O=c1c2ccccc2[se]n1CCO intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
362 410.000 O=C(O)Cn1[se]c2ccccc2c1=O intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
363 350.000 O=C(O)CCn1[se]c2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
364 130.000 O=C(O)c1ccc(-n2[se]c3ccccc3c2=O)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
365 150.000 O=c1c2ccccc2[se]n1-c1cccc([N+](=O)[O-])c1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
366 260.000 O=c1c2ccccc2[se]n1-c1ccc([N+](=O)[O-])cc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
367 240.000 O=c1c2ccccc2[se]n1CCN1CCOCC1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
368 330.000 CC(C)(C)OC(=O)NCn1[se]c2ccccc2c1=O active 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
369 74.000 O=c1c2ccccc2[se]n1Cc1ccco1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
370 660.000 O=c1[nH]sc2ccccc12 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
371 780.000 Cn1sc2ccccc2c1=O intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
372 730.000 CCCn1sc2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
373 410.000 O=c1c2ccccc2sn1CCO intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
374 480.000 CC(C)Cn1sc2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
375 630.000 C=CCn1sc2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
376 130.000 Nc1ccccc1-n1sc2ccccc2c1=O intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
377 170.000 O=c1c2ccccc2sn1Cc1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
378 330.000 Cc1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
379 390.000 O=c1c2ccccc2sn1-c1ccc(Cl)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
380 110.000 O=c1c2ccccc2sn1Cc1ccco1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
381 410.000 O=c1c2ccccc2sn1CCCc1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
382 490.000 O=c1c2ccccc2sn1-c1ccccc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
383 360.000 COC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
384 230.000 CCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
385 910.000 CCCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
386 380.000 O=C(NCc1ccco1)c1ccc(-n2sc3ccccc3c2=O)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
387 2300.000 CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
388 434.000 O=C(Oc1cncc(Cl)c1)c1ccc(Cl)cc1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
389 1100.000 CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
390 450.000 CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
391 1200.000 CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H]... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
392 500.000 CN(C)c1ccc(C=CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
393 500.000 O=C(Oc1cncc(Br)c1)c1cccs1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
394 500.000 O=C(Oc1cncc(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
395 508.000 CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
396 510.000 CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H]... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
397 516.000 Clc1ccc(SSc2nnco2)cc1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
398 1000.000 CCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
399 600.000 CC[Hg]Sc1ccccc1C(=O)[O-] intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
400 600.000 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
401 650.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(N(C)C)c... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
402 3800.000 CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@@H](C[C@@... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
403 670.000 CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
404 684.000 O=C(Oc1cncc(Cl)c1)c1cccc([N+](=O)[O-])c1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
405 684.000 Clc1ccc(SSc2ncccn2)cc1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
406 697.000 O=C(Oc1cncc(Cl)c1)c1cccnc1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
407 697.000 Brc1ccc(SSc2ncccn2)cc1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
408 700.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
409 700.000 COc1ncccc1-c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc3... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
410 750.000 COc1cccc(OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
411 820.000 CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](C=O)C[... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
412 883.000 O=[N+]([O-])c1ccccc1SSc1ncccn1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
413 900.000 O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(Cl)=C(Cl)Cl)... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
414 921.000 Cc1cc(C)nc(SSc2ccccc2[N+](=O)[O-])n1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
415 950.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
416 970.000 CSCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
417 970.000 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2cccnc2)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
418 980.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2c(Br)cccc21 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
419 1028.000 CC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)COC(=O... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
420 1040.000 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
421 1690.000 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
422 1076.000 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)C... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
423 1080.000 CC(=O)n1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
424 1100.000 O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(I)cc21 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
425 1118.000 COC(=O)c1ccccc1SSc1nnco1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
426 1121.000 Cc1cc(C)nc(SSc2ccc(Br)cc2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
427 1180.000 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
428 1250.000 Cc1ccc(SSc2nccs2)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
429 1264.000 COC(=O)c1ccccc1SSc1nc(C)co1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
430 1270.000 O=C(C=Cc1ccccc1)N[C@@H](CC1CCCC1)C(=O)N[C@@H](... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
431 7700.000 COc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
432 2100.000 O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
433 1437.000 Cc1cc(C)nc(SSc2ccc(Cl)cc2)n1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
434 1440.000 O=C(C=Cc1ccccc1)N[C@@H](CC1CCC1)C(=O)N[C@@H](C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
435 1460.000 CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(c... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
436 1495.000 Cc1ccc(SSc2nc(C)cc(C)n2)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
437 1500.000 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NCc2ccccc2... intermediate NaN NaN NaN NaN NaN NaN NaN ... NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN
438 1500.000 CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
439 1500.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CNc1ccccc1)C(C)... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
440 1506.000 CC(=O)Nc1cnc(SSc2ccccc2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
441 1522.000 Cc1ccc(SSc2ncccn2)cc1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
442 1557.000 CCOC(=O)c1ccccc1SSc1nnc(C)o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
443 1651.000 CC(=O)Nc1cnc(SSc2ccc(Br)cc2)s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
444 1679.000 COC(=O)c1ccccc1SSc1nnc(C)o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
445 1700.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(C(=O)O)... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
446 1713.000 Cc1nnc(SSc2ccccc2[N+](=O)[O-])o1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
447 1762.000 CC(=O)n1nc(SSc2ccccc2[N+](=O)[O-])nc1-c1cccnc1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
448 1871.000 Clc1ccc(SSc2nccs2)cc1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
449 1700.000 COc1ccccc1OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
450 1947.000 CC(=O)Nc1cnc(SSc2ccccc2[N+](=O)[O-])s1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
451 1950.000 O=C(C=Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
452 1991.000 Cc1cc(C)nc(SSc2ccccc2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
453 2000.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2c1cccc2[N+](=O)[O-] intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
454 2000.000 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccncc2)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
455 2000.000 Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+]... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
456 2000.000 CC(O)C(NC(=O)CCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
457 2000.000 CC(O)C(NC(=O)CC(O)C(=O)NC(C(=O)N[C@@H](Cc1cccc... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
458 2000.000 CC(O)C(NC(=O)C(O)C(O)C(=O)NC(C(=O)N[C@@H](Cc1c... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
459 2000.000 COc1c(Sc2nnnn2-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
460 2000.000 Cc1nc(C(=O)[C@@H](C[C@H]2CCNC2=O)NC(=O)[C@@H](... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
461 2029.000 O=[N+]([O-])c1ccccc1SSc1nccs1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
462 2075.000 COC(=O)c1nc(SSc2ccccc2[N+](=O)[O-])[nH]c1C intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
463 2100.000 CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
464 2150.000 Cn1sc(=O)n(Cc2ccccc2)c1=O intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
465 2200.000 CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2c... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
466 2211.000 Fc1ccc(SSc2nccs2)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
467 2250.000 CC1CCCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
468 2390.000 CC(C)(C)OC(=O)Nc1cccn(C(CC2CCCCC2)C(=O)NC(CC2C... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
469 2452.000 CCOC(=O)c1ccccc1SSc1nc(C)cs1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
470 2500.000 CC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2[N+](=O)[O-])... intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
471 4400.000 O=[N+]([O-])C(Br)(CO)CO intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
472 2500.000 Clc1ccc(C2C(n3ccnc3)C(c3ccc(Br)cc3)=NN2c2ccc(C... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
473 2555.000 Cc1csc(SSc2ccccc2[N+](=O)[O-])n1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
474 2565.000 CC(=O)Nc1cnc(SSc2ccc(F)cc2)s1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
475 2600.000 Nc1nc2nc3nc(N)sc3cc2s1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
476 2626.000 CC(=O)Nc1cnc(SSc2ccc(Cl)cc2)s1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
477 2630.000 O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
478 2700.000 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
479 2803.000 CC(=O)Nc1cnc(SSc2ccc(C)cc2)s1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
480 2820.000 CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)C1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
481 2880.000 CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OCC(O)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
482 2900.000 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
483 2900.000 CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
484 2900.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1cccnc1)C(C)... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
485 3000.000 O=C(Sc1nnc(C(F)(F)F)[nH]1)c1ccc(C#Cc2ccccc2)o1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
486 3000.000 O=C(CSc1nccc(-c2csc(-c3ccccc3)n2)n1)Nc1cc(Cl)c... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
487 3000.000 O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
488 3020.000 O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
489 5500.000 COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
490 3130.000 CC(=O)n1nc(SSc2ccccc2[N+](=O)[O-])nc1C intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
491 3180.000 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(O)C2OC(=O... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
492 3290.000 C/C1=C2/[N-][C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
493 3300.000 COc1ccccc1N=Cc1nc(-c2ccccc2)oc1OC(C)=O intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
494 3321.000 Brc1ccc(SSc2nccs2)cc1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
495 3400.000 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCN... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
496 3400.000 COCCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C)c2cc... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
497 3400.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc([N+](=O... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
498 3600.000 CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc3... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
499 3675.000 CCOC(=O)c1c[nH]c(SSc2ccc(Cl)cc2)n1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
500 3800.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
501 3957.000 COC(=O)c1ccccc1SSc1nc(C(=O)OC)c(C)[nH]1 intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
502 4000.000 O=C(CC(SO)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
503 9900.000 CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[... intermediate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
504 4100.000 O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
505 4100.000 CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
506 4100.000 O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
507 4100.000 COc1ccc(SSc2nc(-c3ccccc3)n(C(C)=O)n2)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
508 4126.000 COC(=O)c1nc(SSc2ccc(Cl)cc2)[nH]c1C intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
509 4183.000 CC(=O)n1nc(SSc2ccc(C)cc2)nc1-c1ccccc1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
510 10300.000 CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
511 4300.000 Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
512 4300.000 CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)C1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
513 4450.000 O=C1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2C1=O intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
514 4511.000 CCOC(=O)c1ccccc1SSc1nc(-c2ccncc2)n(C(C)=O)n1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
515 4600.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
516 4600.000 COc1cc(C(=S)N2CCOCC2)ccc1O intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
517 4620.000 O=C1O[C@H]2C(O)O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
518 4700.000 CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2... intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
519 4820.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(F)cc21 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
520 5000.000 Cc1noc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)c1[N... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
521 5200.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)o1)c1... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
522 5470.000 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(OC(=O)C=C... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
523 5500.000 N#Cc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
524 5520.000 CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
525 10600.000 CCOc1cccc(C(=O)c2ccc(O)c(O)c2O)c1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
526 5654.000 CCOC(=O)c1ccccc1SSc1nc(-c2cccnc2)n(C(C)=O)n1 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
527 5700.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
528 5700.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
529 5730.000 CCCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC1... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
530 5794.000 COc1ccc(SSc2nc(-c3cccnc3)n(C(C)=O)n2)cc1 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
531 5850.000 C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)... intermediate NaN NaN NaN NaN NaN NaN NaN ... NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN
532 3900.000 CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
533 5954.000 CCOC(=O)c1ccccc1SSc1nc(C(=O)OC)c(C)[nH]1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
534 5950.000 O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
535 14400.000 O=C(CCl)N1CCN(Cc2ccsc2)CC1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
536 4700.000 O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
537 37500.000 O=C(CCl)N1CCc2sccc2C1c1cccs1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
538 55000.000 O=C(CCl)N1CCc2sccc2C1c1ccccc1 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
539 46400.000 O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
540 80900.000 O=C(CCl)Nc1cc(-c2ccccc2)nn1-c1ccccc1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
541 18200.000 COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
542 42100.000 N#Cc1ccc(C=C[N+](=O)[O-])cc1 inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
543 47500.000 COc1ccc(C=C[N+](=O)[O-])cc1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
544 45900.000 COc1cc(C=C[N+](=O)[O-])cc(OC)c1OC inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
545 14600.000 O=[N+]([O-])C=Cc1cccc(Br)c1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
546 142000.000 Cc1ccc(S(=O)(=O)C(C#N)=Cc2cccnc2)cc1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
547 2190.000 CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
548 4740.000 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
549 5360.000 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
550 7540.000 CCCCCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
551 320.000 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
552 25500.000 Cc1nc(-c2ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
553 17900.000 CC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)c... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
554 39900.000 CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
555 7590.000 CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
556 14600.000 CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
557 5540.000 CC(C)C[C@@H](C(=O)N(C)N(C)C#N)N(C)C(=O)c1ccc(-... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
558 14800.000 CN1C(=O)C(NC(=O)OCc2ccccc2)CCN1C#N inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
559 6570.000 CC(C)(C)OC(=O)NN(C#N)CC(=O)N(Cc1ccccc1)Cc1ccccc1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
560 100000.000 CN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
561 24500.000 N#CSc1nc2ccccc2c(=S)s1 intermediate 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
562 1450.000 CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N(C)N(C#N)CCC(N)=O intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
563 2330.000 CN(C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)CCC... intermediate 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
564 775.000 CC(C)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
565 236.000 CN(C(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccc... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
566 37.000 CCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(... active 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
567 38.000 CCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1... intermediate 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
568 1600.000 N=C(N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)N)c(Cl)c3)o2)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
569 19800.000 CC(=O)OCC1O[C@@H](CS[Au])[C@@H](OC(C)=O)C(OC(C... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
570 22500.000 Cn1c(=O)c2c(nc3n(CC#Cc4ccc(Cl)c(Cl)c4)ccn23)n(... active 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
571 21700.000 O=C(Oc1cncc(Cl)c1)c1c[nH]c2ccccc12 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
572 1930.000 O=C(Oc1cncc(Cl)c1)c1ccc2[nH]ccc2c1 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
573 227.000 O=C(Oc1cncc(Br)c1)c1cccc2[nH]ccc12 intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
574 354.000 O=C(Oc1cncc(Cl)c1)c1ccc2[nH]c3c(c2c1)CCCC3 active 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
575 23.000 O=C(Oc1cncc(Cl)c1)c1cc2c(Cl)cc(Cl)cc2[nH]1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
576 6000.000 Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
577 6000.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)C1=NC=NC1)c1cc... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
578 6100.000 N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc([N+](=O)[O-])c... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
579 6200.000 CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2c... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
580 6270.000 O=C(C=Cc1ccccc1)N[C@H](C(=O)N[C@@H](C[C@@H]1CC... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
581 6500.000 Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
582 6680.000 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(O)C2O)C(O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
583 6800.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
584 6810.000 COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
585 6800.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(F)cc3)N=C2c2ccccc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
586 6860.000 COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4cccc(C(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
587 6900.000 CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(... inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
588 7000.000 COC(=O)c1cc2c(O)cc(C(F)(F)F)nc2o1 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
589 7000.000 O=C(O[C@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2c(=O... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
590 7000.000 O=C1C=CC(=O)c2cn(Cc3ccccc3)cc21 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
591 7000.000 Cc1c(C(=O)CC2OC(=O)C(Cl)=C2Cl)sc2ccc(Cl)cc12 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
592 7200.000 COc1cc(CS(=O)c2nc3cccnc3s2)oc(=O)c1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
593 7200.000 Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
594 24670.000 Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
595 14160.000 C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
596 31450.000 CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
597 12460.000 CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
598 16140.000 N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
599 7500.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CNCc1ccccc1)C(C... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
600 7600.000 CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Sc1c(Cl)c(Cl)cc(Cl)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
601 7720.000 CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
602 7900.000 O=C(Oc1cccnc1)C1CCCO1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
603 7960.000 CC1=CC(=O)c2ccccc2C1=O intermediate 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
604 3140.000 CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
605 8000.000 CCCn1c(NCc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
606 8100.000 CCCCn1c(NCc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
607 8100.000 O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
608 10000.000 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
609 8300.000 O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
610 8400.000 O=C(O)c1ccc(C=C2C(=O)N(c3cccc([N+](=O)[O-])c3)... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
611 8400.000 CCn1c(NCc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)n... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
612 8500.000 CCCC[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@@H](C[C@@... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
613 10130.000 S=C=NCCc1ccccc1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
614 9000.000 CCOc1ccc(C(=O)c2ccc(O)c(O)c2O)cc1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
615 9090.000 O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
616 25000.000 O=C1OC[C@H](Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
617 9100.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
618 9190.000 O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccc(-c2ccc(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
619 9200.000 CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](NCc2ccccc2... inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
620 9200.000 O=[N+]([O-])c1cc(Cl)cc(Sc2cc(Cl)cc([N+](=O)[O-... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
621 9400.000 O=C1C(=O)N(Cc2ccc(F)cc2Cl)c2ccc(I)cc21 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
622 9500.000 O=C(O[C@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
623 9560.000 COc1ccc(C(c2c(O)c3cc(C)ccc3oc2=O)c2c(O)c3cc(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
624 9680.000 C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe](Cl)n3c(c(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
625 9800.000 COc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
626 9840.000 NS(=O)(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
627 9910.000 CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
628 9960.000 O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
629 10000.000 Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])c... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
630 10000.000 CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H]... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
631 10000.000 Cc1oc(C(C)(C)C)cc1-c1cc(NS(=O)(=O)c2cccs2)[nH]n1 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
632 10000.000 CC(C)(C)NC(=O)C(c1ccnnc1)N(C(=O)c1ccco1)c1ccc(... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
633 10000.000 Cn1nc(-c2ccc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)s... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
634 10000.000 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
635 10000.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
636 10000.000 O=c1[nH]c2ccccc2c(O)c1Sc1nnnn1-c1ccc(OCc2ccccc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
637 10000.000 O=c1[nH]c2cc(Cl)cc(Cl)c2c(O)c1Sc1nnnn1-c1ccc(O... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
638 10070.000 O=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc2... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
639 10170.000 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(OC(=O)C=Cc3cc... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
640 10200.000 CCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
641 10300.000 CC(C)COC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3cccc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
642 10380.000 CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
643 10690.000 CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
644 10600.000 N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCc2ccc([N+]... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
645 10680.000 C#CC[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@@H](C[C@@... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
646 10800.000 O=C(O)c1ccc(C=C2C(=O)N(c3cccc(Cl)c3)N=C2c2cccc... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
647 11000.000 CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
648 11000.000 CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)Nc2ccc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
649 11000.000 CC(=O)Nc1ccc(N(C(=O)Cn2cc(-c3ccccc3)nn2)C(C(=O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
650 11040.000 C=CCC=CCC=CCCCCCCCc1cccc(O)c1C(=O)O inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
651 11200.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2cccc(Cl)c21 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
652 11390.000 CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
653 11830.000 CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
654 12000.000 O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(C... inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
655 12000.000 COc1ccc(N2N=C(c3ccccc3)C(=Cc3ccc(C(=O)O)cc3)C2... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
656 12000.000 CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)Nc2ccc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
657 12500.000 COc1ncc(-c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
658 12500.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
659 12570.000 O=C(Nc1ccc(Cl)cc1)c1ccc(CN2C(=O)C(=O)c3cc(I)cc... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
660 12660.000 O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
661 13000.000 CCOC(=O)C=CC(Cc1ccccc1)NC(=O)C(CC(=O)C(NC(=O)c... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
662 13000.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCc1ccccc1)C(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
663 13000.000 O=C(Cc1cncc(Br)c1)c1ccc(-c2ccc(Cl)cc2)o1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
664 13000.000 Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
665 13000.000 Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-] inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
666 13000.000 C=C(Cc1cccc(C)c1)C1=CC=C(c2ccc(C)cc2)C1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
667 13110.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccccc21 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
668 13300.000 CC(C)(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccc... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
669 13320.000 OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
670 13330.000 CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
671 13500.000 O=C1C(=O)N(CC2COc3ccccc3O2)c2ccc(I)cc21 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
672 13600.000 COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
673 13700.000 Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
674 13740.000 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=... inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
675 13900.000 Nc1ncnc2[nH]c(C(F)(F)F)nc12 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
676 13900.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2c2cccc... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
677 13860.000 O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
678 13860.000 CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4)CC... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
679 14000.000 O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
680 14000.000 Cc1csc(-c2nc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)c... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
681 14400.000 Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
682 15000.000 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
683 15000.000 CSc1[nH]nc(NC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
684 15000.000 O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)[n+]([... inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
685 15000.000 CSc1n[nH]c(NC(=O)c2cccs2)c1S(=O)(=O)c1ccc(Cl)cc1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
686 15000.000 CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
687 15000.000 O=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(Cl)cc1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
688 15000.000 O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1)Nc1c... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
689 15000.000 O=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(C... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
690 15250.000 CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
691 15500.000 O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
692 15750.000 CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
693 16000.000 CC1(C)CC(=O)c2c(NCc3ccco3)sc(C#N)c2C1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
694 16000.000 O=C(O)c1ccc(S(=O)(=O)c2cc(Br)c(O)c(Br)c2)cc1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
695 16000.000 CCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)c2ccc(/N=C/C... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
696 16000.000 CC(=O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
697 16900.000 N#Cc1c(-c2ccc(Cl)cc2)nc(SCCc2ccccc2)[nH]c1=O inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
698 17100.000 CC1=CC(=O)c2c(O)cccc2C1=O inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
699 17200.000 Cc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
700 17380.000 CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc([N+](=O)[O-])o... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
701 17500.000 O=C1C(=O)N(Cc2ccc(C(=O)N3CCCCC3)s2)c2ccc(I)cc21 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
702 17800.000 CCCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
703 17820.000 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
704 17930.000 O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
705 18000.000 CSc1nn(-c2c([N+](=O)[O-])c(C)nn2C)c(-c2cccs2)c... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
706 18000.000 O=S(=O)(Cc1[nH]c(-c2ccc(Cl)s2)c[s+]1)c1cccs1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
707 18000.000 CCOC(=O)C1OC1C(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1cc... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
708 18000.000 O=S(=O)(Cc1nc(-c2ccc(Cl)s2)cs1)c1cccs1 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
709 18000.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
710 18020.000 CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C(CC(N)=O)C4(C)... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
711 18200.000 Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
712 18200.000 O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
713 18280.000 O=C(O)c1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
714 19180.000 Cc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)c... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
715 20000.000 O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
716 20000.000 Cc1nn(C)c(NCc2ccc(-c3cccs3)s2)c1[N+](=O)[O-] inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
717 20000.000 O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
718 20300.000 COc1ccc(-c2nc(SCCc3ccccc3)[nH]c(=O)c2C#N)cc1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
719 20770.000 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
720 21100.000 CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
721 21490.000 COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
722 21520.000 Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
723 21520.000 O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
724 21520.000 O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
725 21520.000 CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
726 21700.000 Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
727 22100.000 O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
728 22270.000 Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
729 24800.000 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
730 22500.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
731 23000.000 C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
732 23000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
733 23500.000 O=C1C(=O)N(C/C=C/c2cc3ccccc3s2)c2ccc(I)cc21 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
734 23500.000 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
735 23540.000 CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
736 23800.000 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
737 24000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
738 24000.000 COc1ccc(C=CC(=O)NC(CC(C)C)C(=O)N[C@H](Cc2ccccc... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
739 24000.000 CC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
740 24140.000 CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
741 24150.000 CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
742 24150.000 CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
743 24300.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2c2... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
744 24330.000 COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
745 24900.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2cc(-c3cccc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
746 24970.000 Cc1[nH]c(C=C2C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
747 25000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
748 25000.000 Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cc... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
749 25000.000 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
750 25000.000 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
751 25000.000 O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
752 25300.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
753 26000.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
754 26300.000 COc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
755 27100.000 CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
756 27770.000 O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
757 28000.000 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
758 28000.000 O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)c1cncc(Br)c1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
759 28100.000 CC(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
760 28850.000 O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1... inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
761 30000.000 CCCc1cc(O)nc(SCC(=O)Nc2ccc(Cl)cc2)n1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
762 31620.000 O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
763 31710.000 O=C1Nc2ccc(S(=O)(=O)N3CCN(Cc4cccc(Cl)c4)CC3)cc... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
764 32000.000 CCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(/N=C/C(C(=O)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
765 32080.000 COc1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)C(=O)N4... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
766 32000.000 COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
767 34910.000 O=C1Nc2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)cc2C1=O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
768 35000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
769 35200.000 N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
770 36000.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccc([N+](=O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
771 38400.000 COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
772 37000.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
773 38570.000 Cc1ccc(C(=O)NC(=Cc2ccc(-c3cccc([N+](=O)[O-])c3... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
774 39000.000 CCOC(=O)C=CC(Cc1ccccc1)NC(=O)C(Cc1ccc(F)cc1)NC... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
775 39000.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
776 39000.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cnco1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
777 38700.000 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
778 39200.000 NC(=O)Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
779 39480.000 O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
780 39870.000 O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(S(=O)(=O)N3CC... inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
781 40000.000 O=C(Cc1nccs1)c1nccs1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
782 40000.000 CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)C(F)(F)F inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
783 40000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
784 40000.000 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
785 40000.000 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
786 40000.000 COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[n... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
787 40000.000 CC(C)c1ccc(NC(=O)CSc2nccc(-c3cccs3)n2)cc1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
788 40000.000 O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
789 41390.000 Cc1ccc(C(=O)NC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
790 41800.000 CCCCN1C(=O)C(=O)c2cc(I)ccc21 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
791 42000.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)N=C... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
792 42190.000 O=C(NC(Nc1ccccc1)C(=O)O)C(=CC=Cc1ccccc1)NC(=O)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
793 42790.000 O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)o... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
794 45000.000 CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
795 45000.000 COc1ccc(NC(=O)CSc2nc(O)cc(-c3ccccc3)n2)cc1OC inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
796 46000.000 CCOC(=O)c1cc(=O)oc2cc(O)c(O)cc12 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
797 47000.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ncco1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
798 48000.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
799 49000.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
800 49000.000 Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
801 49600.000 CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
802 49960.000 CC(=O)CCC(=O)N1N=C(c2c(O)nc3ccc(C)cc3c2-c2cccc... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
803 50000.000 O=C1C(=O)N(Cc2ccccc2)c2ccc(I)cc21 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
804 50000.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cccs1)c1ccc(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
805 51330.000 O=C1Nc2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2C1=O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
806 53000.000 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
807 56000.000 O=c1c(O)cc(C2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(C3Oc... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
808 56240.000 Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c(Br)c1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
809 57000.000 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
810 57000.000 O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
811 58350.000 Nc1nc(CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cs1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
812 60000.000 COc1cccc(-c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
813 60000.000 CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
814 61460.000 O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)o... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
815 62000.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
816 63000.000 O=C[C@H](Cc1cnc[nH]1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
817 62790.000 COc1cc(C2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
818 64000.000 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
819 67200.000 CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
820 68000.000 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
821 70000.000 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
822 70000.000 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
823 71000.000 CN1C(=O)C(=O)c2cc(C(N)=O)ccc21 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
824 72300.000 COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc... inactive 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
825 75000.000 Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
826 75000.000 O=C(Cc1cncc(Br)c1)c1cnc(-c2ccc(Cl)cc2)o1 inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
827 75000.000 Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC(C)(... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
828 76740.000 CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
829 77090.000 COc1cc(C=NNC(=O)C(=Cc2ccccc2)NC(=O)c2ccccc2)cc... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
830 80000.000 CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
831 80000.000 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
832 80460.000 COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1=Cc1ccc(OCC(=... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
833 82910.000 CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
834 85000.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)Oc1ccccc1)C(C)C... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
835 89100.000 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
836 90720.000 O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)NC... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
837 95000.000 CCCCN(C)C[C@H]1O[C@H](CN[C@H](C=O)Cc2c[nH]cn2)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
838 100000.000 Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
839 100000.000 Cn1c(=O)c2c(ncn2C)n(C)c1=O inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
840 100000.000 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
841 100000.000 O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
842 100000.000 O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1c... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
843 100000.000 Cn1c(=O)c2[nH]cnc2n(C)c1=O inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
844 100000.000 Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
845 101380.000 Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2c... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
846 108000.000 O=C[C@H](Cc1cnc[nH]1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
847 128900.000 CC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(CO)CCC[... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
848 135000.000 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
849 135000.000 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
850 137700.000 C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
851 163200.000 CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(C=O)[C@@... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
852 175000.000 O=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@H]2CCCC[C@@H]... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
853 189100.000 CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
854 200000.000 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
855 200000.000 Cc1cc(O)nc(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
856 200000.000 CC(C)c1ccc(NC(=O)CSc2nccc(-c3csc(COc4ccccc4Cl)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
857 200000.000 COC(OC)c1cc(O)nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
858 200000.000 CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
859 200000.000 N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
860 207000.000 COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
861 210000.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
862 220800.000 CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CO)[C@@H... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
863 226700.000 C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
864 233400.000 CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
865 240000.000 O=C[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
866 250000.000 CCOC(=O)c1cnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1N inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
867 250000.000 CC(C)COC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
868 260000.000 CCCCN(C)C[C@H]1O[C@@H](CN[C@H](C=O)Cc2c[nH]cn2... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
869 260000.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
870 280000.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCC(C)(C)C)C(C)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
871 280800.000 O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
872 283500.000 C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
873 300000.000 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc1ccccc1)NC(=... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
874 300000.000 CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
875 300000.000 COc1cccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
876 300000.000 CC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cc... inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
877 350000.000 CC(C)(C)c1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O... inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
878 400000.000 COc1ccc(-c2ccnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1 inactive 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
879 440000.000 CCCCN(C)C[C@@H]1O[C@@H](CN[C@H](C=O)Cc2c[nH]cn... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
880 500000.000 Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(Cl)cc2F)n1 inactive 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
881 800000.000 CCOC(=O)C=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)C(CC=C... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
882 870000.000 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
883 2000000.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... inactive 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0

884 rows × 884 columns

In [8]:
df9 = df88.replace(to_replace=['active', 'intermediate', 'inactive'], value=[0, 1, 2])
In [9]:
df9
Out[9]:
activity SMILES bioactivity PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 ... PubchemFP871 PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880
0 1600.000 O=C(NCc1cccs1)[C@@H]1CN(C(=O)C(F)(F)S(=O)(=O)F... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
1 180.000 O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
2 310.000 O=C(NCc1cccs1)[C@@H]1CN(C(=O)CBr)CCN1c1ccc(Cl)... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
3 2800.000 C#CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
4 400.000 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1cc... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
5 5100.000 O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccc(Cl)c(Cl... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6 92.000 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7 0.270 COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
8 530.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
9 670.000 O=c1c2ccccc2[se]n1-c1ccccc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
10 8.000 [2H][C@](C(=O)N[C@@H](C)c1ccc(F)cc1)(c1cccnc1)... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
11 30.000 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
12 10960.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
13 670.000 C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
14 6600.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
15 26100.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
16 5800.000 CC1(C)[C@H](C(=O)OCc2ccccc2F)N2C(=O)[C@@H](NC(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
17 9200.000 CC1(C)[C@H](C(=O)OCc2cccc(F)c2)N2C(=O)[C@@H](N... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
18 7400.000 CC1(C)[C@H](C(=O)OCc2ccc(F)cc2)N2C(=O)[C@@H](N... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
19 16900.000 CC1(C)[C@H](C(=O)OCc2cc(F)cc(F)c2)N2C(=O)[C@@H... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
20 3600.000 CC1(C)[C@H](C(=O)OCc2ccc(F)cc2F)N2C(=O)[C@@H](... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
21 1600.000 CC1(C)[C@H](C(=O)OCc2c(F)cc(F)cc2F)N2C(=O)[C@@... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
22 35300.000 CC1(C)[C@H](C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
23 13300.000 CC1(C)[C@H](C(=O)OCc2cccc([N+](=O)[O-])c2)N2C(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
24 31100.000 COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)COc4... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
25 10200.000 CC1(C)[C@H](C(=O)OCc2ccc(C(F)(F)F)o2)N2C(=O)[C... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
26 9000.000 Cc1cc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)COc4cc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
27 7900.000 COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
28 5200.000 CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
29 3000.000 C#CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
30 9700.000 CC1(C)[C@H](C(=O)OCC#N)N2C(=O)[C@@H](NC(=O)COc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
31 6600.000 CC1(C)[C@H](C(=O)OCOc2ccccc2)N2C(=O)[C@@H](NC(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
32 45700.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
33 5300.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
34 2800.000 COc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)OCc4... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
35 2300.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
36 4100.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
37 42100.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
38 700.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)C(Br)(Br)[C... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
39 10100.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](Br)[C... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
40 24200.000 CC1(C)[C@H](C(=O)O)N2C(=O)C(Br)(Br)[C@H]2S1(=O)=O 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
41 600.000 CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
42 500.000 CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
43 22900.000 CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
44 200.000 C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
45 280.000 C[C@H](NC(=O)C(c1cnccn1)N(C(=O)c1ccco1)c1ccc(-... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
46 510.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
47 560.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
48 660.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
49 670.000 C[C@H](NC(=O)C(c1cnccn1)N(C(=O)c1c[nH]cn1)c1cc... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
50 810.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(C... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
51 940.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
52 960.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cc... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
53 1050.000 O=C(NCCCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccco1)c1c... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
54 1480.000 O=C(NCC(c1ccccc1)c1ccccc1)C(c1cccnc1)N(C(=O)c1... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
55 1810.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
56 1970.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc([... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
57 2140.000 CC(C)(C)CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
58 2390.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
59 2470.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(-... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
60 2510.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
61 2540.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
62 2680.000 O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
63 3860.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CC2)c2c... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
64 4100.000 O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
65 4930.000 CC(C)(C)NC(=O)C(c1cnccn1)N(C(=O)c1ccco1)c1ccc(... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
66 4970.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1cnco1)c1ccc(-... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
67 5370.000 CC(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
68 5460.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(N... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
69 5700.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
70 5820.000 O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1c... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
71 7270.000 O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1cc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
72 7490.000 COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)c2ccco2)c2ccc(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
73 7810.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)Nc2ccc(F)c... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
74 8130.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCn2nnc3cc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
75 12090.000 O=C(NC1CC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
76 13240.000 CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
77 21880.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(O... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
78 35100.000 C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
79 21280.000 Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2ccc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
80 300.000 O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
81 25020.000 Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/NC(=O)c3nonc3... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
82 17500.000 Cc1cc(-c2ccc(/C=N/NC(=O)Cn3nnnc3N)o2)c([N+](=O... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
83 10760.000 Cc1c(NC(=S)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
84 8080.000 NC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
85 9690.000 NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
86 10880.000 NC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
87 17530.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
88 9090.000 NC(=S)N/N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
89 4140.000 N#Cc1cc(-c2ccc(/C=N/NC(N)=S)o2)ccc1O 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
90 5810.000 COc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1OC 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
91 7090.000 NC(=S)N/N=C/c1ccc(-c2ccncc2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
92 8760.000 NC(=S)N/N=C/c1ccc(-c2ccc(F)nc2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
93 10400.000 NC(=S)N/N=C/c1ccc(-c2ccc3cccnc3c2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
94 10300.000 NC(=S)N/N=C/c1ccc(-c2cnc3ccccc3c2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
95 1550.000 NC(=S)N/N=C/c1ccc(Cc2ccccc2)o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
96 4000.000 NC(=O)c1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
97 5390.000 NC(=S)N/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
98 4050.000 NC(=S)N/N=C/c1ccc(-c2ccccc2)o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
99 8140.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2F)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
100 4690.000 Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(N)=S)o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
101 1570.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(O)c2)o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
102 32530.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
103 40590.000 NC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2Cl)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
104 25390.000 NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
105 10000.000 NC(=S)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
106 24560.000 NC(=S)N/N=C/c1cc(-c2ccc(C(=O)O)cc2)co1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
107 5780.000 NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)s1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
108 5440.000 NC(=S)N/N=C/c1cccc(-c2ccc(C(=O)O)cc2)c1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
109 670.000 CC(C)(C)OC(=O)Nc1cccn(C(=O)N[C@@H](CC2CC2)C(=O... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
110 4130.000 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
111 15.000 CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CC... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
112 940.000 O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
113 2500.000 Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
114 143.000 O=C(Sc1nncs1)c1cc2ccccc2[nH]1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
115 624.000 Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
116 60.000 Cc1nnc(SC(=O)c2cccc3[nH]ccc23)s1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
117 72.000 Cc1nnc(SC(=O)c2ccc3[nH]ccc3c2)s1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
118 55.000 Cc1nnc(SC(=O)c2ccc3cc[nH]c3c2)s1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
119 159.000 Cc1nnc(SC(=O)c2cccc3cc[nH]c23)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
120 349.000 Cc1nnc(SC(=O)c2cc3ccccc3n2C)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
121 91.000 CSc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
122 147.000 COc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
123 1220.000 Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
124 281.000 Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)n1C(=O)c1cc2cccc... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
125 316.000 Cc1nnc(SC(=O)c2cc3ccccc3o2)s1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
126 481.000 Cc1nnc(SC(=O)c2ccc(Br)o2)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
127 34.000 Cc1nnc(SC(=O)c2ccc(-c3ccccc3)o2)s1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
128 250.000 Cc1nnc(SC(=O)c2ccc(C#Cc3ccccc3)o2)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
129 235.000 Cc1nnc(SC(=O)c2ccc(-c3ccccc3)[nH]2)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
130 454.000 Cc1nnc(SC(=O)c2ccc3ccccc3c2)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
131 11.000 O=C(Sc1ncccn1)c1cc2ccccc2[nH]1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
132 88.000 Cc1ccnc(SC(=O)c2cc3ccccc3[nH]2)n1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
133 2030.000 Cc1cc(C)nc(SC(=O)c2cc3ccccc3[nH]2)n1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
134 18.000 O=C(Sc1ncccn1)c1ccc(-c2ccccc2)o1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
135 288.000 Cc1cc(C)nc(SC(=O)c2ccc(C#Cc3ccccc3)o2)n1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
136 16.000 O=C(Sc1ncccn1)c1cc2ccccc2s1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
137 14.000 O=C(Sc1ncccn1)c1ccc(-c2ccccc2)s1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
138 14.000 O=C(Sc1ncccn1)c1ccc(-c2ccc(Br)cc2)s1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
139 21.000 O=C(Sc1ncccn1)c1ccc2ccccc2n1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
140 551.000 COc1ccc2cc([C@H](C)C(=O)Sc3ncccn3)ccc2c1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
141 117.000 O=C(Sc1nc2ccccc2s1)c1cc2ccccc2[nH]1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
142 166.000 O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
143 255.000 O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccc(Br)cc2)o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
144 190.000 O=C(Sc1nc2ccccc2s1)c1cc2ccccc2s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
145 125.000 O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
146 89.000 O=C(Sc1nc2ccccc2s1)c1ccc2ccccc2n1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
147 313.000 O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
148 34.000 O=C(Oc1cncc(Cl)c1)c1cc2cc(Cl)ccc2[nH]1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
149 2350.000 Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
150 2080.000 O=C(NCCN1C(=O)C=CC1=O)c1cc2ccccc2[nH]1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
151 4030.000 S=C(SSC(=S)N1CCOCC1)N1CCOCC1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
152 19.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4c(F)n(C)nc4cc3Cl)n(Cc3... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
153 14.000 CCn1cc2cc(Nc3nc(=O)n(Cc4ncn(C)n4)c(=O)n3Cc3cc(... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
154 9.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(CC(F)F)nc4cc3Cl)n(C... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
155 5.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
156 10.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
157 15.000 Cn1cnc(Cn2c(=O)nc(NC3=CC4CCOC4C=C3Cl)n(Cc3cc(F... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
158 5.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
159 10.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
160 780.000 Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3ccc... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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162 4.000 Cn1cc2cc(Nc3nc(=O)n(Cc4cc5ccsc5[nH]c4=O)c(=O)n... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
163 14.000 Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
164 2.000 Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
165 12.000 Cn1cc2cc(Nc3nc(=O)n(-c4cncc5c4COC5)c(=O)n3Cc3c... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
166 9.000 Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
167 360.000 Cn1cc2cc(Nc3nc(=O)n(-c4cncc(C(F)(F)F)c4)c(=O)n... 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
168 100.000 Cn1cc2cc(Nc3nc(=O)n(Cc4cc(Cl)ccn4)c(=O)n3Cc3cc... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
169 140.000 CCNC(=O)Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
170 260.000 Cc1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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172 11.000 C=C(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
173 4.800 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
174 5.200 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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223 6410.000 O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
224 970.000 CSCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
225 450.000 CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
226 53.000 O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC1CCCC... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
227 40.000 O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1cccc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
228 5730.000 CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
229 3900.000 CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
230 10690.000 CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1cc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
231 8600.000 CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
232 3140.000 CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
233 2400.000 Cc1ccc(N)cc1C(=O)N[C@@H](C)c1cccc2ccccc12 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
234 5000.000 CC(=O)Nc1ccc(C)c(C(=O)N[C@@H](C)c2cccc3ccccc23)c1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
235 23500.000 Cc1ccccc1C(=O)NC(C)c1ccc2ccccc2c1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
236 100700.000 COc1ccc(CNC(=O)C2CCN(Cc3cccc4ccccc34)CC2)cc1 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
237 8.000 O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
238 0.013 Cn1cnc(Cn2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
239 0.440 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
240 0.440 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc3ccccc23)CC... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
241 0.790 O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
242 0.610 O=C(NCc1cccs1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
243 3.000 O=C(NCc1ccco1)[C@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
244 0.350 O=C(NCc1ccco1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
245 0.400 O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
246 0.590 O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
247 0.480 O=C(NCc1ccco1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
248 18.000 O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
249 4200.000 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
250 4.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
251 1700.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
252 7.000 COc1cccc2[nH]c(C(=O)NC(CC(C)(C)C)C(=O)NC(CC3CC... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
253 1200.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(O)cc1)C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
254 920.000 COc1ccc(OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
255 17.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
256 20.000 CCCCC(NC(=O)c1cc2c(OC)cccc2[nH]1)C(=O)NC(CC1CC... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
257 20.000 CC(C)(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CC1C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
258 2300.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
259 60.000 CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
260 34.000 COc1cccc2[nH]c(C(=O)NC(CCC(C)C)C(=O)NC(CC3CCNC... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
261 35.000 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)c... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
262 38.000 CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CC1CCNC... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
263 40.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1cccc(F... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
264 44.000 COc1cccc2[nH]c(C(=O)NC(CC3CCCCC3)C(=O)NC(CC3CC... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
265 45.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
266 47.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2cc(Br)ccc2c1 0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
267 50.000 O=C(Oc1cncc(Br)c1)c1ccco1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
268 51.000 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
269 53.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
270 53.000 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c1cc... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
271 53.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc2ccccc2s1 0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
272 60.000 O=C(Oc1cncc(Cl)c1)c1ccco1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
273 60.000 O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc([N+](=O)[O-])cc... 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
274 65.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
275 65.000 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
276 74.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
277 79.000 COc1ccc(C(=O)OCC(=O)C(CC2CCNC2=O)NC(=O)C(CC(C)... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
278 80.000 O=C(Oc1cncc(Cl)c1)c1cccc2cc[nH]c12 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
279 82.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
280 83.000 COc1cccc2[nH]c(C(=O)N(C)C(CC(C)C)C(=O)NC(CC3CC... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
281 86.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
282 87.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
283 500.000 O=C(Oc1cncc(Cl)c1)c1cccs1 0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
284 89.000 O=C(Oc1cncc(Cl)c1)c1ccc2c(ccn2S(=O)(=O)c2cccc(... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
285 91.000 CC(C)(C)CC(NC(=O)C1CCCO1)C(=O)NC(CC1CCNC1=O)C(... 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
286 95.000 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
287 97.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
288 98.000 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
289 103.000 COc1cccc2[nH]c(C(=O)NC(Cc3ccccc3)C(=O)NC(CC3CC... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
290 105.000 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)c... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
291 108.000 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2oc1=O 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
292 400.000 CC(=O)O[Hg]c1ccccc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
293 112.000 CCOCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
294 122.000 O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2[N+](=O)[... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
295 124.000 O=C(Oc1cncc(Cl)c1)c1cccc2ccccc12 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
296 131.000 COCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)C(CCC(C)C)... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
297 140.000 CC(=O)N1Cc2ccccc2CC1C(=O)Oc1cncc(Cl)c1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
298 2200.000 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@... 0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
299 164.000 O=C(Oc1cncc(Cl)c1)c1ccncc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
300 453.000 CC1(C)C2CN(C(=O)c3ccc4ccccc4c3)[C@@H](C(=O)N[C... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
301 52.000 CC1(C)C2CN(C(=O)COc3ccc4ccccc4c3)[C@@H](C(=O)N... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
302 17.000 CC1(C)C2CN(C(=O)CCc3cccc(F)c3)[C@@H](C(=O)N[C@... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
303 19.000 CC1(C)C2CN(C(=O)COc3cc(F)cc(F)c3)[C@@H](C(=O)N... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
304 13.000 CC1(C)C2CN(C(=O)COc3ccc(F)c(F)c3)[C@@H](C(=O)N... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
305 15.000 COc1ccc(OCC(=O)N2CC3C([C@@H]2C(=O)N[C@H](C=O)C... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
306 43.000 CC1(C)C2CN(C(=O)COc3cccc(C(F)(F)F)c3)[C@@H](C(... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
307 37.000 COc1ccc(OCC(=O)N2CC3C([C@@H]2C(=O)N[C@H](C=O)C... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
308 15.000 CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)[C@@H](C... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
309 51.000 CC1(C)C2CN(C(=O)COc3ccc(Cl)c(Br)c3)[C@@H](C(=O... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
310 13.000 CC1(C)C2CN(C(=O)COc3ccc(Br)cc3Cl)[C@@H](C(=O)N... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
311 19.000 CC1(C)C2CN(C(=O)COc3ccc(Cl)cc3)[C@@H](C(=O)N[C... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
312 12.000 CC1(C)C2CN(C(=O)COc3ccc(Cl)c(Cl)c3)[C@@H](C(=O... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
313 13.000 CC1(C)C2CN(C(=O)COc3ccc(Cl)cc3Cl)[C@@H](C(=O)N... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
314 749.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
315 153.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
316 299.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
317 526.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
318 196.000 COc1ccc(C=CC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H](C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
319 375.000 CN(C)c1ccc(C=CC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
320 7.600 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
321 17.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
322 7.600 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
323 378.000 CN(C)c1ccc(CCC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H]... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
324 36.000 COc1ccc(OCC(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H](C=... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
325 69.000 COc1ccc(OC(C)C(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H]... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
326 94.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
327 9.200 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
328 35.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
329 17.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
330 30.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1C2CCCC2CN... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
331 20.000 Cc1cc(Cl)ccc1OCC(=O)N1CC2CCCC2[C@@H]1C(=O)N[C@... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
332 170.000 O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
333 900.000 CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
334 710.000 O=C(C=Cc1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
335 182.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
336 186.000 CC(C)CC(NC(=O)C(NC(=O)c1ccncc1)C(C)C)C(=O)NC(C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
337 200.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
338 1000.000 CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
339 205.000 COc1cccc(OC)c1C(=O)OCC(=O)C(CC1CCNC1=O)NC(=O)C... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
340 208.000 O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
341 200.000 Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
342 220.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
343 230.000 O=C(Oc1cncc(Cl)c1)c1ccc2cc[nH]c2c1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
344 230.000 COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
345 1700.000 CCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
346 240.000 O=C(C=Cc1ccccc1)N[C@@H](CC1CC1)C(=O)N[C@@H](C[... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
347 260.000 Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
348 270.000 CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CC... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
349 270.000 O=C(Oc1cncc(Cl)c1)c1cscn1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
350 1700.000 CCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
351 300.000 Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
352 330.000 CC(C)C[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@@H](C[C... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
353 333.000 O=C(Oc1cncc(Cl)c1)c1ccccc1[N+](=O)[O-] 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
354 340.000 CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
355 340.000 COc1cccc(C(=O)Oc2cncc(Cl)c2)c1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
356 370.000 Cc1ccc(S(=O)(=O)N2C=CC3C=C(C(=O)Oc4cncc(Cl)c4)... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
357 390.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
358 70.000 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
359 400.000 CC(=O)n1ccc2cc(C(=O)Oc3cncc(Cl)c3)ccc21 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
360 2200.000 CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@@H]... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
361 650.000 O=c1c2ccccc2[se]n1CCO 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
362 410.000 O=C(O)Cn1[se]c2ccccc2c1=O 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
363 350.000 O=C(O)CCn1[se]c2ccccc2c1=O 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
364 130.000 O=C(O)c1ccc(-n2[se]c3ccccc3c2=O)cc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
365 150.000 O=c1c2ccccc2[se]n1-c1cccc([N+](=O)[O-])c1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
366 260.000 O=c1c2ccccc2[se]n1-c1ccc([N+](=O)[O-])cc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
367 240.000 O=c1c2ccccc2[se]n1CCN1CCOCC1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
368 330.000 CC(C)(C)OC(=O)NCn1[se]c2ccccc2c1=O 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
369 74.000 O=c1c2ccccc2[se]n1Cc1ccco1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
370 660.000 O=c1[nH]sc2ccccc12 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
371 780.000 Cn1sc2ccccc2c1=O 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
372 730.000 CCCn1sc2ccccc2c1=O 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
373 410.000 O=c1c2ccccc2sn1CCO 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
374 480.000 CC(C)Cn1sc2ccccc2c1=O 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
375 630.000 C=CCn1sc2ccccc2c1=O 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
376 130.000 Nc1ccccc1-n1sc2ccccc2c1=O 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
377 170.000 O=c1c2ccccc2sn1Cc1ccccc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
378 330.000 Cc1ccc(-n2sc3ccccc3c2=O)cc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
379 390.000 O=c1c2ccccc2sn1-c1ccc(Cl)cc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
380 110.000 O=c1c2ccccc2sn1Cc1ccco1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
381 410.000 O=c1c2ccccc2sn1CCCc1ccccc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
382 490.000 O=c1c2ccccc2sn1-c1ccccc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
383 360.000 COC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
384 230.000 CCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
385 910.000 CCCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
386 380.000 O=C(NCc1ccco1)c1ccc(-n2sc3ccccc3c2=O)cc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
387 2300.000 CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
388 434.000 O=C(Oc1cncc(Cl)c1)c1ccc(Cl)cc1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
389 1100.000 CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
390 450.000 CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
391 1200.000 CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H]... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
392 500.000 CN(C)c1ccc(C=CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
393 500.000 O=C(Oc1cncc(Br)c1)c1cccs1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
394 500.000 O=C(Oc1cncc(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
395 508.000 CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
396 510.000 CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H]... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
397 516.000 Clc1ccc(SSc2nnco2)cc1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
398 1000.000 CCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
399 600.000 CC[Hg]Sc1ccccc1C(=O)[O-] 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
400 600.000 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
401 650.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(N(C)C)c... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
402 3800.000 CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@@H](C[C@@... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
403 670.000 CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
404 684.000 O=C(Oc1cncc(Cl)c1)c1cccc([N+](=O)[O-])c1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
405 684.000 Clc1ccc(SSc2ncccn2)cc1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
406 697.000 O=C(Oc1cncc(Cl)c1)c1cccnc1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
407 697.000 Brc1ccc(SSc2ncccn2)cc1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
408 700.000 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
409 700.000 COc1ncccc1-c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc3... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
410 750.000 COc1cccc(OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
411 820.000 CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](C=O)C[... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
412 883.000 O=[N+]([O-])c1ccccc1SSc1ncccn1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
413 900.000 O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(Cl)=C(Cl)Cl)... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
414 921.000 Cc1cc(C)nc(SSc2ccccc2[N+](=O)[O-])n1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
415 950.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
416 970.000 CSCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
417 970.000 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2cccnc2)cc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
418 980.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2c(Br)cccc21 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
419 1028.000 CC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)COC(=O... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
420 1040.000 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
421 1690.000 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
422 1076.000 COCC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)C... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
423 1080.000 CC(=O)n1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
424 1100.000 O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(I)cc21 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
425 1118.000 COC(=O)c1ccccc1SSc1nnco1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
426 1121.000 Cc1cc(C)nc(SSc2ccc(Br)cc2)n1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
427 1180.000 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
428 1250.000 Cc1ccc(SSc2nccs2)cc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
429 1264.000 COC(=O)c1ccccc1SSc1nc(C)co1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
430 1270.000 O=C(C=Cc1ccccc1)N[C@@H](CC1CCCC1)C(=O)N[C@@H](... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
431 7700.000 COc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
432 2100.000 O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
433 1437.000 Cc1cc(C)nc(SSc2ccc(Cl)cc2)n1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
434 1440.000 O=C(C=Cc1ccccc1)N[C@@H](CC1CCC1)C(=O)N[C@@H](C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
435 1460.000 CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(c... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
436 1495.000 Cc1ccc(SSc2nc(C)cc(C)n2)cc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
437 1500.000 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NCc2ccccc2... 1 NaN NaN NaN NaN NaN NaN NaN ... NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN
438 1500.000 CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
439 1500.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CNc1ccccc1)C(C)... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
440 1506.000 CC(=O)Nc1cnc(SSc2ccccc2)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
441 1522.000 Cc1ccc(SSc2ncccn2)cc1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
442 1557.000 CCOC(=O)c1ccccc1SSc1nnc(C)o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
443 1651.000 CC(=O)Nc1cnc(SSc2ccc(Br)cc2)s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
444 1679.000 COC(=O)c1ccccc1SSc1nnc(C)o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
445 1700.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc(C(=O)O)... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
446 1713.000 Cc1nnc(SSc2ccccc2[N+](=O)[O-])o1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
447 1762.000 CC(=O)n1nc(SSc2ccccc2[N+](=O)[O-])nc1-c1cccnc1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
448 1871.000 Clc1ccc(SSc2nccs2)cc1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
449 1700.000 COc1ccccc1OCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
450 1947.000 CC(=O)Nc1cnc(SSc2ccccc2[N+](=O)[O-])s1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
451 1950.000 O=C(C=Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
452 1991.000 Cc1cc(C)nc(SSc2ccccc2)n1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
453 2000.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2c1cccc2[N+](=O)[O-] 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
454 2000.000 O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccncc2)cc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
455 2000.000 Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+]... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
456 2000.000 CC(O)C(NC(=O)CCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
457 2000.000 CC(O)C(NC(=O)CC(O)C(=O)NC(C(=O)N[C@@H](Cc1cccc... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
458 2000.000 CC(O)C(NC(=O)C(O)C(O)C(=O)NC(C(=O)N[C@@H](Cc1c... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
459 2000.000 COc1c(Sc2nnnn2-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
460 2000.000 Cc1nc(C(=O)[C@@H](C[C@H]2CCNC2=O)NC(=O)[C@@H](... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
461 2029.000 O=[N+]([O-])c1ccccc1SSc1nccs1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
462 2075.000 COC(=O)c1nc(SSc2ccccc2[N+](=O)[O-])[nH]c1C 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
463 2100.000 CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
464 2150.000 Cn1sc(=O)n(Cc2ccccc2)c1=O 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
465 2200.000 CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2c... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
466 2211.000 Fc1ccc(SSc2nccs2)cc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
467 2250.000 CC1CCCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
468 2390.000 CC(C)(C)OC(=O)Nc1cccn(C(CC2CCCCC2)C(=O)NC(CC2C... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
469 2452.000 CCOC(=O)c1ccccc1SSc1nc(C)cs1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
470 2500.000 CC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2[N+](=O)[O-])... 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
471 4400.000 O=[N+]([O-])C(Br)(CO)CO 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
472 2500.000 Clc1ccc(C2C(n3ccnc3)C(c3ccc(Br)cc3)=NN2c2ccc(C... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
473 2555.000 Cc1csc(SSc2ccccc2[N+](=O)[O-])n1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
474 2565.000 CC(=O)Nc1cnc(SSc2ccc(F)cc2)s1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
475 2600.000 Nc1nc2nc3nc(N)sc3cc2s1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
476 2626.000 CC(=O)Nc1cnc(SSc2ccc(Cl)cc2)s1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
477 2630.000 O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
478 2700.000 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
479 2803.000 CC(=O)Nc1cnc(SSc2ccc(C)cc2)s1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
480 2820.000 CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)C1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
481 2880.000 CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OCC(O)... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
482 2900.000 CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
483 2900.000 CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
484 2900.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1cccnc1)C(C)... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
485 3000.000 O=C(Sc1nnc(C(F)(F)F)[nH]1)c1ccc(C#Cc2ccccc2)o1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
486 3000.000 O=C(CSc1nccc(-c2csc(-c3ccccc3)n2)n1)Nc1cc(Cl)c... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
487 3000.000 O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
488 3020.000 O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
489 5500.000 COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
490 3130.000 CC(=O)n1nc(SSc2ccccc2[N+](=O)[O-])nc1C 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
491 3180.000 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(O)C2OC(=O... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
492 3290.000 C/C1=C2/[N-][C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
493 3300.000 COc1ccccc1N=Cc1nc(-c2ccccc2)oc1OC(C)=O 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
494 3321.000 Brc1ccc(SSc2nccs2)cc1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
495 3400.000 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCN... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
496 3400.000 COCCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C)c2cc... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
497 3400.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccc([N+](=O... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
498 3600.000 CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc3... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
499 3675.000 CCOC(=O)c1c[nH]c(SSc2ccc(Cl)cc2)n1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
500 3800.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
501 3957.000 COC(=O)c1ccccc1SSc1nc(C(=O)OC)c(C)[nH]1 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
502 4000.000 O=C(CC(SO)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
503 9900.000 CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[... 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
504 4100.000 O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
505 4100.000 CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
506 4100.000 O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
507 4100.000 COc1ccc(SSc2nc(-c3ccccc3)n(C(C)=O)n2)cc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
508 4126.000 COC(=O)c1nc(SSc2ccc(Cl)cc2)[nH]c1C 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
509 4183.000 CC(=O)n1nc(SSc2ccc(C)cc2)nc1-c1ccccc1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
510 10300.000 CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
511 4300.000 Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
512 4300.000 CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)C1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
513 4450.000 O=C1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2C1=O 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
514 4511.000 CCOC(=O)c1ccccc1SSc1nc(-c2ccncc2)n(C(C)=O)n1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
515 4600.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
516 4600.000 COc1cc(C(=S)N2CCOCC2)ccc1O 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
517 4620.000 O=C1O[C@H]2C(O)O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
518 4700.000 CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2... 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
519 4820.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(F)cc21 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
520 5000.000 Cc1noc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)c1[N... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
521 5200.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)o1)c1... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
522 5470.000 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(OC(=O)C=C... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
523 5500.000 N#Cc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
524 5520.000 CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
525 10600.000 CCOc1cccc(C(=O)c2ccc(O)c(O)c2O)c1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
526 5654.000 CCOC(=O)c1ccccc1SSc1nc(-c2cccnc2)n(C(C)=O)n1 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
527 5700.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
528 5700.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
529 5730.000 CCCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC1... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
530 5794.000 COc1ccc(SSc2nc(-c3cccnc3)n(C(C)=O)n2)cc1 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
531 5850.000 C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)... 1 NaN NaN NaN NaN NaN NaN NaN ... NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN
532 3900.000 CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
533 5954.000 CCOC(=O)c1ccccc1SSc1nc(C(=O)OC)c(C)[nH]1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
534 5950.000 O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
535 14400.000 O=C(CCl)N1CCN(Cc2ccsc2)CC1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
536 4700.000 O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
537 37500.000 O=C(CCl)N1CCc2sccc2C1c1cccs1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
538 55000.000 O=C(CCl)N1CCc2sccc2C1c1ccccc1 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
539 46400.000 O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
540 80900.000 O=C(CCl)Nc1cc(-c2ccccc2)nn1-c1ccccc1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
541 18200.000 COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
542 42100.000 N#Cc1ccc(C=C[N+](=O)[O-])cc1 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
543 47500.000 COc1ccc(C=C[N+](=O)[O-])cc1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
544 45900.000 COc1cc(C=C[N+](=O)[O-])cc(OC)c1OC 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
545 14600.000 O=[N+]([O-])C=Cc1cccc(Br)c1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
546 142000.000 Cc1ccc(S(=O)(=O)C(C#N)=Cc2cccnc2)cc1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
547 2190.000 CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
548 4740.000 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
549 5360.000 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
550 7540.000 CCCCCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
551 320.000 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
552 25500.000 Cc1nc(-c2ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
553 17900.000 CC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)c... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
554 39900.000 CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
555 7590.000 CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
556 14600.000 CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
557 5540.000 CC(C)C[C@@H](C(=O)N(C)N(C)C#N)N(C)C(=O)c1ccc(-... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
558 14800.000 CN1C(=O)C(NC(=O)OCc2ccccc2)CCN1C#N 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
559 6570.000 CC(C)(C)OC(=O)NN(C#N)CC(=O)N(Cc1ccccc1)Cc1ccccc1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
560 100000.000 CN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
561 24500.000 N#CSc1nc2ccccc2c(=S)s1 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
562 1450.000 CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N(C)N(C#N)CCC(N)=O 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
563 2330.000 CN(C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)CCC... 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
564 775.000 CC(C)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
565 236.000 CN(C(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccc... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
566 37.000 CCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(... 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
567 38.000 CCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
568 1600.000 N=C(N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)N)c(Cl)c3)o2)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
569 19800.000 CC(=O)OCC1O[C@@H](CS[Au])[C@@H](OC(C)=O)C(OC(C... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
570 22500.000 Cn1c(=O)c2c(nc3n(CC#Cc4ccc(Cl)c(Cl)c4)ccn23)n(... 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
571 21700.000 O=C(Oc1cncc(Cl)c1)c1c[nH]c2ccccc12 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
572 1930.000 O=C(Oc1cncc(Cl)c1)c1ccc2[nH]ccc2c1 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
573 227.000 O=C(Oc1cncc(Br)c1)c1cccc2[nH]ccc12 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
574 354.000 O=C(Oc1cncc(Cl)c1)c1ccc2[nH]c3c(c2c1)CCCC3 0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
575 23.000 O=C(Oc1cncc(Cl)c1)c1cc2c(Cl)cc(Cl)cc2[nH]1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
576 6000.000 Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
577 6000.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)C1=NC=NC1)c1cc... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
578 6100.000 N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc([N+](=O)[O-])c... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
579 6200.000 CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2c... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
580 6270.000 O=C(C=Cc1ccccc1)N[C@H](C(=O)N[C@@H](C[C@@H]1CC... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
581 6500.000 Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
582 6680.000 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(O)C2O)C(O... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
583 6800.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
584 6810.000 COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
585 6800.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(F)cc3)N=C2c2ccccc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
586 6860.000 COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4cccc(C(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
587 6900.000 CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(... 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
588 7000.000 COC(=O)c1cc2c(O)cc(C(F)(F)F)nc2o1 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
589 7000.000 O=C(O[C@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2c(=O... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
590 7000.000 O=C1C=CC(=O)c2cn(Cc3ccccc3)cc21 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
591 7000.000 Cc1c(C(=O)CC2OC(=O)C(Cl)=C2Cl)sc2ccc(Cl)cc12 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
592 7200.000 COc1cc(CS(=O)c2nc3cccnc3s2)oc(=O)c1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
593 7200.000 Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
594 24670.000 Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
595 14160.000 C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
596 31450.000 CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
597 12460.000 CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
598 16140.000 N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
599 7500.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CNCc1ccccc1)C(C... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
600 7600.000 CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Sc1c(Cl)c(Cl)cc(Cl)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
601 7720.000 CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
602 7900.000 O=C(Oc1cccnc1)C1CCCO1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
603 7960.000 CC1=CC(=O)c2ccccc2C1=O 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
604 3140.000 CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)O... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
605 8000.000 CCCn1c(NCc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
606 8100.000 CCCCn1c(NCc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
607 8100.000 O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
608 10000.000 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
609 8300.000 O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
610 8400.000 O=C(O)c1ccc(C=C2C(=O)N(c3cccc([N+](=O)[O-])c3)... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
611 8400.000 CCn1c(NCc2ccc(N3N=C(c4ccccc4)CC3c3ccccc3)cc2)n... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
612 8500.000 CCCC[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@@H](C[C@@... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
613 10130.000 S=C=NCCc1ccccc1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
614 9000.000 CCOc1ccc(C(=O)c2ccc(O)c(O)c2O)cc1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
615 9090.000 O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
616 25000.000 O=C1OC[C@H](Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
617 9100.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
618 9190.000 O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccc(-c2ccc(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
619 9200.000 CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](NCc2ccccc2... 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
620 9200.000 O=[N+]([O-])c1cc(Cl)cc(Sc2cc(Cl)cc([N+](=O)[O-... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
621 9400.000 O=C1C(=O)N(Cc2ccc(F)cc2Cl)c2ccc(I)cc21 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
622 9500.000 O=C(O[C@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
623 9560.000 COc1ccc(C(c2c(O)c3cc(C)ccc3oc2=O)c2c(O)c3cc(C)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
624 9680.000 C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe](Cl)n3c(c(C)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
625 9800.000 COc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
626 9840.000 NS(=O)(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
627 9910.000 CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
628 9960.000 O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
629 10000.000 Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])c... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
630 10000.000 CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H]... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
631 10000.000 Cc1oc(C(C)(C)C)cc1-c1cc(NS(=O)(=O)c2cccs2)[nH]n1 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
632 10000.000 CC(C)(C)NC(=O)C(c1ccnnc1)N(C(=O)c1ccco1)c1ccc(... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
633 10000.000 Cn1nc(-c2ccc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)s... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
634 10000.000 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
635 10000.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
636 10000.000 O=c1[nH]c2ccccc2c(O)c1Sc1nnnn1-c1ccc(OCc2ccccc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
637 10000.000 O=c1[nH]c2cc(Cl)cc(Cl)c2c(O)c1Sc1nnnn1-c1ccc(O... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
638 10070.000 O=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc2... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
639 10170.000 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(OC(=O)C=Cc3cc... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
640 10200.000 CCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
641 10300.000 CC(C)COC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3cccc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
642 10380.000 CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
643 10690.000 CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
644 10600.000 N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(SCc2ccc([N+]... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
645 10680.000 C#CC[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@@H](C[C@@... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
646 10800.000 O=C(O)c1ccc(C=C2C(=O)N(c3cccc(Cl)c3)N=C2c2cccc... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
647 11000.000 CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
648 11000.000 CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)Nc2ccc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
649 11000.000 CC(=O)Nc1ccc(N(C(=O)Cn2cc(-c3ccccc3)nn2)C(C(=O... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
650 11040.000 C=CCC=CCC=CCCCCCCCc1cccc(O)c1C(=O)O 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
651 11200.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2cccc(Cl)c21 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
652 11390.000 CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
653 11830.000 CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
654 12000.000 O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(C... 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
655 12000.000 COc1ccc(N2N=C(c3ccccc3)C(=Cc3ccc(C(=O)O)cc3)C2... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
656 12000.000 CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)Nc2ccc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
657 12500.000 COc1ncc(-c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
658 12500.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
659 12570.000 O=C(Nc1ccc(Cl)cc1)c1ccc(CN2C(=O)C(=O)c3cc(I)cc... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
660 12660.000 O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
661 13000.000 CCOC(=O)C=CC(Cc1ccccc1)NC(=O)C(CC(=O)C(NC(=O)c... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
662 13000.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCc1ccccc1)C(C)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
663 13000.000 O=C(Cc1cncc(Br)c1)c1ccc(-c2ccc(Cl)cc2)o1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
664 13000.000 Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
665 13000.000 Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-] 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
666 13000.000 C=C(Cc1cccc(C)c1)C1=CC=C(c2ccc(C)cc2)C1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
667 13110.000 O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccccc21 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
668 13300.000 CC(C)(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccc... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
669 13320.000 OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
670 13330.000 CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
671 13500.000 O=C1C(=O)N(CC2COc3ccccc3O2)c2ccc(I)cc21 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
672 13600.000 COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
673 13700.000 Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
674 13740.000 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=... 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
675 13900.000 Nc1ncnc2[nH]c(C(F)(F)F)nc12 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
676 13900.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2c2cccc... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
677 13860.000 O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
678 13860.000 CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4)CC... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
679 14000.000 O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
680 14000.000 Cc1csc(-c2nc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)c... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
681 14400.000 Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
682 15000.000 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
683 15000.000 CSc1[nH]nc(NC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
684 15000.000 O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)[n+]([... 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
685 15000.000 CSc1n[nH]c(NC(=O)c2cccs2)c1S(=O)(=O)c1ccc(Cl)cc1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
686 15000.000 CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
687 15000.000 O=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(Cl)cc1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
688 15000.000 O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1)Nc1c... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
689 15000.000 O=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(C... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
690 15250.000 CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
691 15500.000 O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
692 15750.000 CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
693 16000.000 CC1(C)CC(=O)c2c(NCc3ccco3)sc(C#N)c2C1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
694 16000.000 O=C(O)c1ccc(S(=O)(=O)c2cc(Br)c(O)c(Br)c2)cc1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
695 16000.000 CCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)c2ccc(/N=C/C... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
696 16000.000 CC(=O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
697 16900.000 N#Cc1c(-c2ccc(Cl)cc2)nc(SCCc2ccccc2)[nH]c1=O 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
698 17100.000 CC1=CC(=O)c2c(O)cccc2C1=O 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
699 17200.000 Cc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
700 17380.000 CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc([N+](=O)[O-])o... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
701 17500.000 O=C1C(=O)N(Cc2ccc(C(=O)N3CCCCC3)s2)c2ccc(I)cc21 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
702 17800.000 CCCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
703 17820.000 CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
704 17930.000 O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
705 18000.000 CSc1nn(-c2c([N+](=O)[O-])c(C)nn2C)c(-c2cccs2)c... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
706 18000.000 O=S(=O)(Cc1[nH]c(-c2ccc(Cl)s2)c[s+]1)c1cccs1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
707 18000.000 CCOC(=O)C1OC1C(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1cc... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
708 18000.000 O=S(=O)(Cc1nc(-c2ccc(Cl)s2)cs1)c1cccs1 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
709 18000.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
710 18020.000 CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C(CC(N)=O)C4(C)... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
711 18200.000 Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
712 18200.000 O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
713 18280.000 O=C(O)c1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
714 19180.000 Cc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)c... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
715 20000.000 O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
716 20000.000 Cc1nn(C)c(NCc2ccc(-c3cccs3)s2)c1[N+](=O)[O-] 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
717 20000.000 O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
718 20300.000 COc1ccc(-c2nc(SCCc3ccccc3)[nH]c(=O)c2C#N)cc1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
719 20770.000 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
720 21100.000 CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
721 21490.000 COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1O... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
722 21520.000 Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
723 21520.000 O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
724 21520.000 O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
725 21520.000 CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
726 21700.000 Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
727 22100.000 O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
728 22270.000 Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1O... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
729 24800.000 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
730 22500.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
731 23000.000 C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
732 23000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
733 23500.000 O=C1C(=O)N(C/C=C/c2cc3ccccc3s2)c2ccc(I)cc21 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
734 23500.000 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
735 23540.000 CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
736 23800.000 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
737 24000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
738 24000.000 COc1ccc(C=CC(=O)NC(CC(C)C)C(=O)N[C@H](Cc2ccccc... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
739 24000.000 CC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
740 24140.000 CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
741 24150.000 CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
742 24150.000 CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
743 24300.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2c2... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
744 24330.000 COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
745 24900.000 NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2cc(-c3cccc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
746 24970.000 Cc1[nH]c(C=C2C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
747 25000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
748 25000.000 Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cc... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
749 25000.000 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
750 25000.000 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
751 25000.000 O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
752 25300.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
753 26000.000 CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
754 26300.000 COc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
755 27100.000 CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
756 27770.000 O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
757 28000.000 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
758 28000.000 O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)c1cncc(Br)c1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
759 28100.000 CC(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
760 28850.000 O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1... 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
761 30000.000 CCCc1cc(O)nc(SCC(=O)Nc2ccc(Cl)cc2)n1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
762 31620.000 O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
763 31710.000 O=C1Nc2ccc(S(=O)(=O)N3CCN(Cc4cccc(Cl)c4)CC3)cc... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
764 32000.000 CCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(/N=C/C(C(=O)... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
765 32080.000 COc1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)C(=O)N4... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
766 32000.000 COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
767 34910.000 O=C1Nc2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)cc2C1=O 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
768 35000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
769 35200.000 N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
770 36000.000 CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccc([N+](=O... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
771 38400.000 COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
772 37000.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
773 38570.000 Cc1ccc(C(=O)NC(=Cc2ccc(-c3cccc([N+](=O)[O-])c3... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
774 39000.000 CCOC(=O)C=CC(Cc1ccccc1)NC(=O)C(Cc1ccc(F)cc1)NC... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
775 39000.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
776 39000.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cnco1)c1ccc(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
777 38700.000 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
778 39200.000 NC(=O)Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
779 39480.000 O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
780 39870.000 O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(S(=O)(=O)N3CC... 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
781 40000.000 O=C(Cc1nccs1)c1nccs1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
782 40000.000 CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)C(F)(F)F 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
783 40000.000 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
784 40000.000 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
785 40000.000 Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
786 40000.000 COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[n... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
787 40000.000 CC(C)c1ccc(NC(=O)CSc2nccc(-c3cccs3)n2)cc1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
788 40000.000 O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
789 41390.000 Cc1ccc(C(=O)NC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
790 41800.000 CCCCN1C(=O)C(=O)c2cc(I)ccc21 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
791 42000.000 O=C(O)c1ccc(C=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)N=C... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
792 42190.000 O=C(NC(Nc1ccccc1)C(=O)O)C(=CC=Cc1ccccc1)NC(=O)... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
793 42790.000 O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)o... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
794 45000.000 CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
795 45000.000 COc1ccc(NC(=O)CSc2nc(O)cc(-c3ccccc3)n2)cc1OC 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
796 46000.000 CCOC(=O)c1cc(=O)oc2cc(O)c(O)cc12 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
797 47000.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ncco1)c1ccc(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
798 48000.000 CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
799 49000.000 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
800 49000.000 Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
801 49600.000 CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
802 49960.000 CC(=O)CCC(=O)N1N=C(c2c(O)nc3ccc(C)cc3c2-c2cccc... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
803 50000.000 O=C1C(=O)N(Cc2ccccc2)c2ccc(I)cc21 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
804 50000.000 CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cccs1)c1ccc(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
805 51330.000 O=C1Nc2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2C1=O 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
806 53000.000 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
807 56000.000 O=c1c(O)cc(C2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(C3Oc... 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
808 56240.000 Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c(Br)c1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
809 57000.000 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
810 57000.000 O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
811 58350.000 Nc1nc(CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cs1 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
812 60000.000 COc1cccc(-c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c(... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
813 60000.000 CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
814 61460.000 O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)o... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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816 63000.000 O=C[C@H](Cc1cnc[nH]1)NC[C@@H]1C[C@H]2CCCC[C@@H... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
817 62790.000 COc1cc(C2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N... 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
818 64000.000 CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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820 68000.000 O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H... 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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884 rows × 884 columns

In [10]:
df9.bioactivity
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561    1
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Name: bioactivity, dtype: int64
In [11]:
df9.head(2)
Out[11]:
activity SMILES bioactivity PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 ... PubchemFP871 PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880
0 1600.0 O=C(NCc1cccs1)[C@@H]1CN(C(=O)C(F)(F)S(=O)(=O)F... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
1 180.0 O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)... 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0

2 rows × 884 columns

In [12]:
df10=df9.drop('SMILES',axis=1)
In [13]:
df10
Out[13]:
activity bioactivity PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 PubchemFP7 ... PubchemFP871 PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880
0 1600.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
1 180.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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3 2800.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
4 400.000 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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856 200000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
857 200000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
858 200000.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
859 200000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
860 207000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
861 210000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
862 220800.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
863 226700.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
864 233400.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
865 240000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
866 250000.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
867 250000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
868 260000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
869 260000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
870 280000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
871 280800.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
872 283500.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
873 300000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
874 300000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
875 300000.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
876 300000.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
877 350000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
878 400000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
879 440000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
880 500000.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
881 800000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
882 870000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
883 2000000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0

884 rows × 883 columns

In [14]:
#To know the number of unique values in a particulat column
#df10.bioactivity.value_counts()
In [15]:
len(df10)
Out[15]:
884
In [16]:
df10
Out[16]:
activity bioactivity PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 PubchemFP7 ... PubchemFP871 PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880
0 1600.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
1 180.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
2 310.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
3 2800.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
4 400.000 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
5 5100.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6 92.000 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7 0.270 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
8 530.000 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
9 670.000 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
10 8.000 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
11 30.000 0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
12 10960.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
13 670.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
14 6600.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
15 26100.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
16 5800.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
17 9200.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
18 7400.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
19 16900.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
20 3600.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
21 1600.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
22 35300.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
23 13300.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
24 31100.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
25 10200.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
26 9000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
27 7900.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
28 5200.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
29 3000.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
30 9700.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
31 6600.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
32 45700.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
33 5300.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
34 2800.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
35 2300.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
36 4100.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
37 42100.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
38 700.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
39 10100.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
40 24200.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
41 600.000 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
42 500.000 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
43 22900.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
44 200.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
45 280.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
46 510.000 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
47 560.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
48 660.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
49 670.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
50 810.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
51 940.000 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
52 960.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
53 1050.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
54 1480.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
55 1810.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
56 1970.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
57 2140.000 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
58 2390.000 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
59 2470.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
60 2510.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
61 2540.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
62 2680.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
63 3860.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
64 4100.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
65 4930.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
66 4970.000 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
67 5370.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
68 5460.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
69 5700.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
70 5820.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
71 7270.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
72 7490.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
73 7810.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
74 8130.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
75 12090.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
76 13240.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
77 21880.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
78 35100.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
79 21280.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
80 300.000 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
81 25020.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
82 17500.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
83 10760.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
84 8080.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
85 9690.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
86 10880.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
87 17530.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
88 9090.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
89 4140.000 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
90 5810.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
91 7090.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
92 8760.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
93 10400.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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866 250000.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
867 250000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
868 260000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
869 260000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
870 280000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
871 280800.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
872 283500.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
873 300000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
874 300000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
875 300000.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
876 300000.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
877 350000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
878 400000.000 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
879 440000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
880 500000.000 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
881 800000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
882 870000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
883 2000000.000 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0

884 rows × 883 columns

IC50 to pIC50¶

In [17]:
import numpy as np

def pIC50(input):
    pIC50 = []

    for i in input['activity_norm']:
        molar = i*(10**-9) # Converts nM to M
        pIC50.append(-np.log10(molar))

    input['pIC50'] = pIC50
    x = input.drop('activity_norm', 1)
        
    return x
In [18]:
df10.activity.describe()
Out[18]:
count    8.840000e+02
mean     2.538614e+04
std      9.276075e+04
min      1.300000e-02
25%      3.675000e+02
50%      4.100000e+03
75%      1.759750e+04
max      2.000000e+06
Name: activity, dtype: float64
In [19]:
def norm_value(input):
    norm = []

    for i in input['activity']:
        if i > 100000000:
          i = 100000000
        norm.append(i)

    input['activity_norm'] = norm
    x = input.drop('activity', 1)
        
    return x
In [20]:
dfAct=norm_value(df10)
dfAct
C:\Users\USER\AppData\Local\Temp\ipykernel_7216\3071571992.py:10: FutureWarning: In a future version of pandas all arguments of DataFrame.drop except for the argument 'labels' will be keyword-only.
  x = input.drop('activity', 1)
Out[20]:
bioactivity PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 PubchemFP7 PubchemFP8 ... PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880 activity_norm
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884 rows × 883 columns

In [21]:
dfAct.activity_norm.describe()
Out[21]:
count    8.840000e+02
mean     2.538614e+04
std      9.276075e+04
min      1.300000e-02
25%      3.675000e+02
50%      4.100000e+03
75%      1.759750e+04
max      2.000000e+06
Name: activity_norm, dtype: float64
In [22]:
df11 = pIC50(dfAct)
df11
C:\Users\USER\AppData\Local\Temp\ipykernel_7216\1973795238.py:11: FutureWarning: In a future version of pandas all arguments of DataFrame.drop except for the argument 'labels' will be keyword-only.
  x = input.drop('activity_norm', 1)
Out[22]:
bioactivity PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 PubchemFP7 PubchemFP8 ... PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880 pIC50
0 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.795880
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2 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.508638
3 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.552842
4 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.397940
5 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.292430
6 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.036212
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657 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.903090
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717 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.698970
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726 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.663540
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735 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.628194
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737 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.619789
738 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.619789
739 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.619789
740 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.617263
741 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.617083
742 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.617083
743 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.614394
744 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.613858
745 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.603801
746 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602581
747 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
748 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
749 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
750 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
751 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
752 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.596879
753 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.585027
754 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.580044
755 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.567031
756 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.556424
757 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.552842
758 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.552842
759 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.551294
760 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.539854
761 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.522879
762 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.500038
763 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.498804
764 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.494850
765 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.493766
766 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.494850
767 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.457050
768 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.455932
769 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.453457
770 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.443697
771 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.415669
772 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.431798
773 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.413750
774 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.408935
775 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.408935
776 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.408935
777 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.412289
778 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.406714
779 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.403623
780 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.399354
781 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
782 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
783 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
784 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
785 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
786 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
787 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
788 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
789 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.383105
790 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.378824
791 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.376751
792 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.374790
793 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.368658
794 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.346787
795 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.346787
796 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.337242
797 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.327902
798 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.318759
799 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.309804
800 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.309804
801 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.304518
802 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.301378
803 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.301030
804 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.301030
805 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.289629
806 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.275724
807 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.251812
808 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.249955
809 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.244125
810 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.244125
811 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.233959
812 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.221849
813 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.221849
814 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.211407
815 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.207608
816 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.200659
817 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.202110
818 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.193820
819 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.172631
820 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.167491
821 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.154902
822 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.154902
823 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.148742
824 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.140862
825 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.124939
826 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.124939
827 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.124939
828 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.114978
829 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.113002
830 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.096910
831 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.096910
832 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.094420
833 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.081393
834 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.070581
835 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.050122
836 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.042297
837 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.022276
838 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
839 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
840 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
841 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
842 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
843 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
844 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
845 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.994048
846 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.966576
847 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.889747
848 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.869666
849 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.869666
850 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.861066
851 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.787280
852 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.756962
853 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.723308
854 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
855 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
856 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
857 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
858 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
859 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
860 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.684030
861 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.677781
862 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.656001
863 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.644548
864 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.631899
865 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.619789
866 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.602060
867 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.602060
868 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.585027
869 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.585027
870 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.552842
871 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.551603
872 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.547447
873 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
874 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
875 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
876 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
877 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.455932
878 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.397940
879 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.356547
880 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.301030
881 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.096910
882 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.060481
883 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.698970

884 rows × 883 columns

In [23]:
df11.pIC50.describe()
Out[23]:
count    884.000000
mean       5.636672
std        1.212341
min        2.698970
25%        4.754559
50%        5.387216
75%        6.434773
max       10.886057
Name: pIC50, dtype: float64
In [24]:
df11.bioactivity.value_counts()
Out[24]:
2    416
1    326
0    142
Name: bioactivity, dtype: int64

To know the number of unique values in a particulat column¶

In [25]:
df11.bioactivity.value_counts()
Out[25]:
2    416
1    326
0    142
Name: bioactivity, dtype: int64

NULL values¶

In [26]:
df11.isna().sum()
Out[26]:
bioactivity     0
PubchemFP0      2
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PubchemFP2      2
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PubchemFP817    2
PubchemFP818    2
PubchemFP819    2
PubchemFP820    2
PubchemFP821    2
PubchemFP822    2
PubchemFP823    2
PubchemFP824    2
PubchemFP825    2
PubchemFP826    2
PubchemFP827    2
PubchemFP828    2
PubchemFP829    2
PubchemFP830    2
PubchemFP831    2
PubchemFP832    2
PubchemFP833    2
PubchemFP834    2
PubchemFP835    2
PubchemFP836    2
PubchemFP837    2
PubchemFP838    2
PubchemFP839    2
PubchemFP840    2
PubchemFP841    2
PubchemFP842    2
PubchemFP843    2
PubchemFP844    2
PubchemFP845    2
PubchemFP846    2
PubchemFP847    2
PubchemFP848    2
PubchemFP849    2
PubchemFP850    2
PubchemFP851    2
PubchemFP852    2
PubchemFP853    2
PubchemFP854    2
PubchemFP855    2
PubchemFP856    2
PubchemFP857    2
PubchemFP858    2
PubchemFP859    2
PubchemFP860    2
PubchemFP861    2
PubchemFP862    2
PubchemFP863    2
PubchemFP864    2
PubchemFP865    2
PubchemFP866    2
PubchemFP867    2
PubchemFP868    2
PubchemFP869    2
PubchemFP870    2
PubchemFP871    2
PubchemFP872    2
PubchemFP873    2
PubchemFP874    2
PubchemFP875    2
PubchemFP876    2
PubchemFP877    2
PubchemFP878    2
PubchemFP879    2
PubchemFP880    2
pIC50           0
dtype: int64

Removing the bioactivity '2 to reduce the number'¶

In [27]:
df12 = df11.dropna()
In [28]:
df12.isna().sum()
Out[28]:
bioactivity     0
PubchemFP0      0
PubchemFP1      0
PubchemFP2      0
PubchemFP3      0
PubchemFP4      0
PubchemFP5      0
PubchemFP6      0
PubchemFP7      0
PubchemFP8      0
PubchemFP9      0
PubchemFP10     0
PubchemFP11     0
PubchemFP12     0
PubchemFP13     0
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PubchemFP15     0
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PubchemFP18     0
PubchemFP19     0
PubchemFP20     0
PubchemFP21     0
PubchemFP22     0
PubchemFP23     0
PubchemFP24     0
PubchemFP25     0
PubchemFP26     0
PubchemFP27     0
PubchemFP28     0
PubchemFP29     0
PubchemFP30     0
PubchemFP31     0
PubchemFP32     0
PubchemFP33     0
PubchemFP34     0
PubchemFP35     0
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PubchemFP40     0
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PubchemFP48     0
PubchemFP49     0
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PubchemFP60     0
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PubchemFP63     0
PubchemFP64     0
PubchemFP65     0
PubchemFP66     0
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PubchemFP68     0
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PubchemFP70     0
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PubchemFP78     0
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PubchemFP95     0
PubchemFP96     0
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PubchemFP866    0
PubchemFP867    0
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PubchemFP869    0
PubchemFP870    0
PubchemFP871    0
PubchemFP872    0
PubchemFP873    0
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PubchemFP878    0
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PubchemFP880    0
pIC50           0
dtype: int64
In [29]:
df12.info()
<class 'pandas.core.frame.DataFrame'>
Int64Index: 882 entries, 0 to 883
Columns: 883 entries, bioactivity to pIC50
dtypes: float64(882), int64(1)
memory usage: 5.9 MB
In [30]:
len(df12)
Out[30]:
882
In [31]:
df13 = df12
df13
Out[31]:
bioactivity PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 PubchemFP7 PubchemFP8 ... PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880 pIC50
0 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.795880
1 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.744727
2 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.508638
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4 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.397940
5 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.292430
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9 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.173925
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17 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.036212
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21 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.795880
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34 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.552842
35 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.638272
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37 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.375718
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41 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.221849
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44 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.698970
45 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.552842
46 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.292430
47 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.251812
48 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.180456
49 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.173925
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508 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.384471
509 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.378512
510 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.987163
511 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.366532
512 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.366532
513 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.351640
514 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.345727
515 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.337242
516 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.337242
517 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.335358
518 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.327902
519 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.316953
520 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.301030
521 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.283997
522 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.262013
523 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.259637
524 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.258061
525 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.974694
526 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.247644
527 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.244125
528 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.244125
529 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.241845
530 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.237022
532 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.408935
533 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.225191
534 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.225483
535 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.841638
536 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.327902
537 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.425969
538 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.259637
539 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.333482
540 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.092051
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542 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.375718
543 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.323306
544 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.338187
545 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.835647
546 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.847712
547 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.659556
548 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.324222
549 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.270835
550 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.122629
551 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.494850
552 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.593460
553 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.747147
554 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.399027
555 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.119758
556 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.835647
557 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.256490
558 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.829738
559 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.182435
560 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
561 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.610834
562 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.838632
563 1 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.632644
564 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.110698
565 0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.627088
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567 1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.420216
568 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.795880
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570 0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.647817
571 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.663540
572 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.714443
573 1 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.643974
574 0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.450997
575 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.638272
576 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.221849
577 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.221849
578 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.214670
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580 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.202732
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585 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.167491
586 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.163676
587 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.161151
588 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.154902
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592 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.142668
593 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.142668
594 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.607831
595 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.848937
596 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.502379
597 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.904482
598 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.792096
599 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.124939
600 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.119186
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602 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.102373
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606 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.091515
607 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.091515
608 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
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610 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.075721
611 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.075721
612 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.070581
613 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.994391
614 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.045757
615 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.041436
616 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
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618 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.036684
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620 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.036212
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622 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.022276
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624 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.014125
625 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.008774
626 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.007005
627 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.003926
628 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.001741
629 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
630 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
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632 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
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653 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.927015
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677 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.858237
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679 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.853872
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685 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
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688 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
689 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
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691 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.809668
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693 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.795880
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714 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.717151
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726 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.663540
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738 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.619789
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744 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.613858
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750 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
751 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
752 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.596879
753 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.585027
754 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.580044
755 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.567031
756 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.556424
757 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.552842
758 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.552842
759 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.551294
760 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.539854
761 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.522879
762 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.500038
763 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.498804
764 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.494850
765 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.493766
766 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.494850
767 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.457050
768 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.455932
769 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.453457
770 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.443697
771 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.415669
772 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.431798
773 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.413750
774 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.408935
775 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.408935
776 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.408935
777 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.412289
778 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.406714
779 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.403623
780 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.399354
781 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
782 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
783 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
784 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
785 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
786 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
787 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
788 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
789 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.383105
790 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.378824
791 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.376751
792 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.374790
793 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.368658
794 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.346787
795 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.346787
796 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.337242
797 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.327902
798 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.318759
799 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.309804
800 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.309804
801 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.304518
802 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.301378
803 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.301030
804 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.301030
805 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.289629
806 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.275724
807 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.251812
808 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.249955
809 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.244125
810 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.244125
811 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.233959
812 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.221849
813 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.221849
814 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.211407
815 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.207608
816 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.200659
817 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.202110
818 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.193820
819 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.172631
820 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.167491
821 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.154902
822 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.154902
823 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.148742
824 2 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.140862
825 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.124939
826 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.124939
827 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.124939
828 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.114978
829 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.113002
830 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.096910
831 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.096910
832 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.094420
833 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.081393
834 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.070581
835 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.050122
836 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.042297
837 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.022276
838 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
839 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
840 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
841 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
842 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
843 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
844 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
845 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.994048
846 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.966576
847 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.889747
848 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.869666
849 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.869666
850 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.861066
851 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.787280
852 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.756962
853 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.723308
854 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
855 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
856 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
857 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
858 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
859 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
860 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.684030
861 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.677781
862 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.656001
863 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.644548
864 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.631899
865 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.619789
866 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.602060
867 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.602060
868 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.585027
869 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.585027
870 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.552842
871 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.551603
872 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.547447
873 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
874 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
875 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
876 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
877 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.455932
878 2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.397940
879 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.356547
880 2 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.301030
881 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.096910
882 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.060481
883 2 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.698970

882 rows × 883 columns

In [32]:
#df13 = df12[df12['bioactivity'] != 2]
#df13
In [33]:
len(df13)
Out[33]:
882
In [34]:
df13.bioactivity.value_counts()
Out[34]:
2    416
1    324
0    142
Name: bioactivity, dtype: int64
In [35]:
df14=df13.drop( 'bioactivity',axis=1)
In [36]:
df14
Out[36]:
PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 PubchemFP7 PubchemFP8 PubchemFP9 ... PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880 pIC50
0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.795880
1 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.744727
2 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.508638
3 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.552842
4 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.397940
5 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.292430
6 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.036212
7 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.568636
8 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.275724
9 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.173925
10 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.096910
11 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.522879
12 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.960189
13 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.173925
14 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.180456
15 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.583359
16 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.236572
17 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.036212
18 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.130768
19 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.772113
20 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.443697
21 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.795880
22 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.452225
23 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.876148
24 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.507240
25 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.991400
26 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.045757
27 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.102373
28 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.283997
29 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.522879
30 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.013228
31 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.180456
32 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.340084
33 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.275724
34 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.552842
35 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.638272
36 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.387216
37 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.375718
38 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.154902
39 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.995679
40 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.616185
41 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.221849
42 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.301030
43 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.640165
44 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.698970
45 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.552842
46 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.292430
47 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.251812
48 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.180456
49 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.173925
50 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.091515
51 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.026872
52 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.017729
53 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.978811
54 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.829738
55 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.742321
56 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.705534
57 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.669586
58 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.621602
59 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.607303
60 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.600326
61 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.595166
62 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.571865
63 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.413413
64 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.387216
65 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.307153
66 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.303644
67 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.270026
68 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.262807
69 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.244125
70 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.235077
71 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.138466
72 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.125518
73 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.107349
74 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.089909
75 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.917574
76 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.878112
77 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.659953
78 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.454693
79 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.672028
80 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.522879
81 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.601713
82 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.756962
83 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.968188
84 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.092589
85 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.013676
86 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.963371
87 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.756218
88 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.041436
89 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.383000
90 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.235824
91 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.149354
92 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.057496
93 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.982967
94 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.987163
95 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.809668
96 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.397940
97 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.268411
98 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.392545
99 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.089376
100 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.328827
101 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.804100
102 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.487716
103 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.391581
104 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.595337
105 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
106 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.609772
107 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.238072
108 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.264401
109 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.173925
110 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.384050
111 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.823909
112 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.026872
113 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.602060
114 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.844664
115 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.204815
116 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.221849
117 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.142668
118 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.259637
119 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.798603
120 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.457175
121 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.040959
122 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.832683
123 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.913640
124 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.551294
125 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.500313
126 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.317855
127 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.468521
128 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.602060
129 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.628932
130 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.342944
131 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.958607
132 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.055517
133 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.692504
134 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.744727
135 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.540608
136 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.795880
137 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.853872
138 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.853872
139 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.677781
140 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.258848
141 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.931814
142 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.779892
143 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.593460
144 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.721246
145 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.903090
146 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.050610
147 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.504456
148 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.468521
149 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.628932
150 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.681937
151 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.394695
152 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.721246
153 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.853872
154 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.045757
155 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.301030
156 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.000000
157 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.823909
158 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.301030
159 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.000000
160 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.107905
161 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.221849
162 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.397940
163 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.853872
164 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.698970
165 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.920819
166 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.045757
167 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.443697
168 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.000000
169 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.853872
170 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.585027
171 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.721246
172 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.958607
173 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.318759
174 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.283997
175 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.823909
176 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.221849
177 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.443697
178 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.886057
179 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.795880
180 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.113509
181 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.309804
182 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.455932
183 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.075721
184 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.187087
185 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.275724
186 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.795880
187 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.283997
188 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.180456
189 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.522879
190 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.070581
191 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.823909
192 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.481486
193 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.221849
194 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.327902
195 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.978811
196 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.031517
197 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.397940
198 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.443697
199 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.207608
200 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.124939
201 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.431798
202 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.142668
203 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.920819
204 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.638272
205 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.769551
206 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.585027
207 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.744727
208 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.823909
209 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.657577
210 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.346787
211 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.229148
212 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.013228
213 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.920819
214 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.142668
215 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.744727
216 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.621602
217 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.744727
218 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.903333
219 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.739929
220 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.802719
221 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.029188
222 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.669789
223 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.193142
224 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.013228
225 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.346787
226 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.275724
227 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.397940
228 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.241845
229 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.408935
230 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.971022
231 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.065502
232 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.503070
233 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.619789
234 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.301030
235 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.628932
236 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.996971
237 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.096910
238 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.886057
239 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.356547
240 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.356547
241 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.102373
242 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.214670
243 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.522879
244 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.455932
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253 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.920819
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255 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.769551
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260 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.468521
261 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.455932
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263 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.397940
264 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.356547
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269 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.275724
270 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.275724
271 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.275724
272 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.221849
273 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.221849
274 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.187087
275 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.187087
276 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.130768
277 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.102373
278 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.096910
279 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.086186
280 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.080922
281 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.065502
282 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.060481
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287 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.013228
288 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.008774
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290 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.978811
291 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.966576
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295 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.906578
296 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.882729
297 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.853872
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300 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.343902
301 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.283997
302 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.769551
303 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.721246
304 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.886057
305 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.823909
306 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.366532
307 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.431798
308 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.823909
309 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.292430
310 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.886057
311 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.721246
312 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.920819
313 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.886057
314 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.125518
315 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.815309
316 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.524329
317 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.279014
318 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.707744
319 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.425969
320 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.119186
321 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.769551
322 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.119186
323 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.422508
324 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.443697
325 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.161151
326 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.026872
327 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.036212
328 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.455932
329 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.769551
330 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.522879
331 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.698970
332 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.769551
333 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.045757
334 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.148742
335 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.739929
336 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.730487
337 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.698970
338 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.000000
339 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.688246
340 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.681937
341 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.698970
342 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.657577
343 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.638272
344 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.638272
345 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.769551
346 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.619789
347 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.585027
348 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.568636
349 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.568636
350 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.769551
351 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.522879
352 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.481486
353 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.477556
354 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.468521
355 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.468521
356 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.431798
357 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.408935
358 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.154902
359 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.397940
360 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.657577
361 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.187087
362 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.387216
363 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.455932
364 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.886057
365 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.823909
366 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.585027
367 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.619789
368 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.481486
369 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.130768
370 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.180456
371 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.107905
372 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.136677
373 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.387216
374 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.318759
375 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.200659
376 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.886057
377 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.769551
378 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.481486
379 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.408935
380 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.958607
381 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.387216
382 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.309804
383 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.443697
384 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.638272
385 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.040959
386 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.420216
387 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.638272
388 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.362510
389 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.958607
390 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.346787
391 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.920819
392 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.301030
393 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.301030
394 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.301030
395 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.294136
396 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.292430
397 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.287350
398 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.000000
399 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.221849
400 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.221849
401 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.187087
402 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.420216
403 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.173925
404 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.164944
405 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.164944
406 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.156767
407 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.156767
408 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.154902
409 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.154902
410 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.124939
411 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.086186
412 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.054039
413 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.045757
414 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.035740
415 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.022276
416 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.013228
417 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.013228
418 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.008774
419 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.988007
420 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.982967
421 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.772113
422 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.968188
423 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.966576
424 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.958607
425 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.951558
426 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.950394
427 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.928118
428 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.903090
429 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.898253
430 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.896196
431 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.113509
432 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.677781
433 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.842543
434 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.841638
435 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.835647
436 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.825359
438 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.823909
439 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.823909
440 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.822175
441 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.817585
442 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.807711
443 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.782253
444 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.774949
445 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.769551
446 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.766243
447 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.753994
448 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.727926
449 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.769551
450 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.710634
451 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.709965
452 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.700929
453 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.698970
454 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.698970
455 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.698970
456 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.698970
457 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.698970
458 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.698970
459 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.698970
460 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.698970
461 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.692718
462 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.682982
463 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.677781
464 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.667562
465 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.657577
466 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.655411
467 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.647817
468 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.621602
469 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.610480
470 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.602060
471 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.356547
472 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.602060
473 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.592609
474 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.590913
475 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.585027
476 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.580705
477 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.580044
478 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.568636
479 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.552377
480 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.549751
481 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.540608
482 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.537602
483 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.537602
484 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.537602
485 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.522879
486 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.522879
487 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.522879
488 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.519993
489 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.259637
490 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.504456
491 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.497573
492 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.482804
493 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.481486
494 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.478731
495 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.468521
496 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.468521
497 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.468521
498 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.443697
499 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.434743
500 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.420216
501 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.402634
502 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.397940
503 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.004365
504 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.387216
505 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.387216
506 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.387216
507 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.387216
508 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.384471
509 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.378512
510 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.987163
511 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.366532
512 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.366532
513 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.351640
514 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.345727
515 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.337242
516 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.337242
517 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.335358
518 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.327902
519 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.316953
520 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.301030
521 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.283997
522 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.262013
523 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.259637
524 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.258061
525 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.974694
526 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.247644
527 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.244125
528 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.244125
529 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.241845
530 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.237022
532 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.408935
533 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.225191
534 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.225483
535 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.841638
536 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.327902
537 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.425969
538 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.259637
539 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.333482
540 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.092051
541 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.739929
542 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.375718
543 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.323306
544 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.338187
545 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.835647
546 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.847712
547 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.659556
548 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.324222
549 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.270835
550 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.122629
551 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.494850
552 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.593460
553 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.747147
554 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.399027
555 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.119758
556 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.835647
557 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.256490
558 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.829738
559 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.182435
560 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
561 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.610834
562 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.838632
563 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.632644
564 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.110698
565 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.627088
566 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.431798
567 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.420216
568 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.795880
569 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.703335
570 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.647817
571 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.663540
572 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.714443
573 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.643974
574 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.450997
575 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.638272
576 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.221849
577 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.221849
578 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.214670
579 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.207608
580 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.202732
581 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.187087
582 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.175224
583 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.167491
584 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.166853
585 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.167491
586 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.163676
587 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.161151
588 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.154902
589 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.154902
590 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.154902
591 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.154902
592 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.142668
593 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.142668
594 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.607831
595 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.848937
596 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.502379
597 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.904482
598 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.792096
599 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.124939
600 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.119186
601 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.112383
602 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.102373
603 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.099087
604 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.503070
605 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.096910
606 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.091515
607 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.091515
608 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
609 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.080922
610 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.075721
611 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.075721
612 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.070581
613 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.994391
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615 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.041436
616 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
617 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.040959
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620 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.036212
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624 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.014125
625 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.008774
626 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.007005
627 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.003926
628 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.001741
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632 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
633 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
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635 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
636 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
637 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.000000
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639 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.992679
640 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.991400
641 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.987163
642 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.983803
643 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.971022
644 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.974694
645 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.971429
646 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.966576
647 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.958607
648 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.958607
649 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.958607
650 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.957031
651 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.950782
652 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.943476
653 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.927015
654 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.920819
655 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.920819
656 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.920819
657 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.903090
658 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.903090
659 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.900665
660 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.897566
661 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.886057
662 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.886057
663 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.886057
664 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.886057
665 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.886057
666 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.886057
667 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.882397
668 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.876148
669 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.875496
670 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.875170
671 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.869666
672 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.866461
673 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.863279
674 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.862013
675 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.856985
676 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.856985
677 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.858237
678 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.858237
679 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.853872
680 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.853872
681 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.841638
682 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
683 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
684 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
685 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
686 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
687 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
688 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
689 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.823909
690 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.816730
691 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.809668
692 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.802719
693 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.795880
694 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.795880
695 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.795880
696 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.795880
697 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.772113
698 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.767004
699 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.764472
700 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.759950
701 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.756962
702 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.749580
703 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.749092
704 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.746420
705 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.744727
706 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.744727
707 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.744727
708 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.744727
709 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.744727
710 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.744245
711 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.739929
712 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.739929
713 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.738024
714 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.717151
715 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.698970
716 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.698970
717 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.698970
718 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.692504
719 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.682564
720 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.675718
721 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.667764
722 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.667158
723 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.667158
724 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.667158
725 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.667158
726 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.663540
727 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.655608
728 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.652280
729 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.605548
730 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.647817
731 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.638272
732 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.638272
733 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.628932
734 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.628932
735 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.628194
736 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.623423
737 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.619789
738 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.619789
739 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.619789
740 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.617263
741 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.617083
742 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.617083
743 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.614394
744 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.613858
745 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.603801
746 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602581
747 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
748 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
749 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
750 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
751 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.602060
752 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.596879
753 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.585027
754 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.580044
755 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.567031
756 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.556424
757 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.552842
758 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.552842
759 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.551294
760 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.539854
761 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.522879
762 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.500038
763 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.498804
764 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.494850
765 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.493766
766 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.494850
767 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.457050
768 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.455932
769 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.453457
770 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.443697
771 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.415669
772 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.431798
773 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.413750
774 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.408935
775 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.408935
776 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.408935
777 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.412289
778 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.406714
779 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.403623
780 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.399354
781 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
782 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
783 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
784 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
785 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
786 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
787 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
788 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.397940
789 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.383105
790 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.378824
791 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.376751
792 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.374790
793 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.368658
794 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.346787
795 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.346787
796 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.337242
797 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.327902
798 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.318759
799 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.309804
800 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.309804
801 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.304518
802 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.301378
803 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.301030
804 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.301030
805 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.289629
806 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.275724
807 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.251812
808 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.249955
809 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.244125
810 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.244125
811 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.233959
812 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.221849
813 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.221849
814 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.211407
815 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.207608
816 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.200659
817 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.202110
818 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.193820
819 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.172631
820 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.167491
821 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.154902
822 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.154902
823 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.148742
824 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.140862
825 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.124939
826 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.124939
827 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.124939
828 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.114978
829 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.113002
830 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.096910
831 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.096910
832 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.094420
833 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.081393
834 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.070581
835 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.050122
836 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.042297
837 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.022276
838 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
839 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
840 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
841 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
842 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
843 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
844 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.000000
845 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.994048
846 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.966576
847 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.889747
848 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.869666
849 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.869666
850 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.861066
851 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.787280
852 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.756962
853 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.723308
854 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
855 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
856 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
857 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
858 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
859 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.698970
860 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.684030
861 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.677781
862 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.656001
863 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.644548
864 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.631899
865 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.619789
866 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.602060
867 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.602060
868 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.585027
869 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.585027
870 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.552842
871 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.551603
872 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.547447
873 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
874 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
875 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
876 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.522879
877 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.455932
878 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.397940
879 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.356547
880 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.301030
881 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.096910
882 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.060481
883 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.698970

882 rows × 882 columns

In [37]:
#df12.bioactivity.value_counts()
In [38]:
#df13 = df12[df12['bioactivity'] != 1]
#df13
In [39]:
#df14

Model Preparation Linear Regression¶

In [40]:
X = df14.drop('pIC50', axis=1)
X
Out[40]:
PubchemFP0 PubchemFP1 PubchemFP2 PubchemFP3 PubchemFP4 PubchemFP5 PubchemFP6 PubchemFP7 PubchemFP8 PubchemFP9 ... PubchemFP871 PubchemFP872 PubchemFP873 PubchemFP874 PubchemFP875 PubchemFP876 PubchemFP877 PubchemFP878 PubchemFP879 PubchemFP880
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882 rows × 881 columns

In [41]:
y = df14.pIC50
y
Out[41]:
0       5.795880
1       6.744727
2       6.508638
3       5.552842
4       6.397940
5       5.292430
6       7.036212
7       9.568636
8       6.275724
9       6.173925
10      8.096910
11      7.522879
12      4.960189
13      6.173925
14      5.180456
15      4.583359
16      5.236572
17      5.036212
18      5.130768
19      4.772113
20      5.443697
21      5.795880
22      4.452225
23      4.876148
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25      4.991400
26      5.045757
27      5.102373
28      5.283997
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30      5.013228
31      5.180456
32      4.340084
33      5.275724
34      5.552842
35      5.638272
36      5.387216
37      4.375718
38      6.154902
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41      6.221849
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43      4.640165
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48      6.180456
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652     4.943476
653     4.927015
654     4.920819
655     4.920819
656     4.920819
657     4.903090
658     4.903090
659     4.900665
660     4.897566
661     4.886057
662     4.886057
663     4.886057
664     4.886057
665     4.886057
666     4.886057
667     4.882397
668     4.876148
669     4.875496
670     4.875170
671     4.869666
672     4.866461
673     4.863279
674     4.862013
675     4.856985
676     4.856985
677     4.858237
678     4.858237
679     4.853872
680     4.853872
681     4.841638
682     4.823909
683     4.823909
684     4.823909
685     4.823909
686     4.823909
687     4.823909
688     4.823909
689     4.823909
690     4.816730
691     4.809668
692     4.802719
693     4.795880
694     4.795880
695     4.795880
696     4.795880
697     4.772113
698     4.767004
699     4.764472
700     4.759950
701     4.756962
702     4.749580
703     4.749092
704     4.746420
705     4.744727
706     4.744727
707     4.744727
708     4.744727
709     4.744727
710     4.744245
711     4.739929
712     4.739929
713     4.738024
714     4.717151
715     4.698970
716     4.698970
717     4.698970
718     4.692504
719     4.682564
720     4.675718
721     4.667764
722     4.667158
723     4.667158
724     4.667158
725     4.667158
726     4.663540
727     4.655608
728     4.652280
729     4.605548
730     4.647817
731     4.638272
732     4.638272
733     4.628932
734     4.628932
735     4.628194
736     4.623423
737     4.619789
738     4.619789
739     4.619789
740     4.617263
741     4.617083
742     4.617083
743     4.614394
744     4.613858
745     4.603801
746     4.602581
747     4.602060
748     4.602060
749     4.602060
750     4.602060
751     4.602060
752     4.596879
753     4.585027
754     4.580044
755     4.567031
756     4.556424
757     4.552842
758     4.552842
759     4.551294
760     4.539854
761     4.522879
762     4.500038
763     4.498804
764     4.494850
765     4.493766
766     4.494850
767     4.457050
768     4.455932
769     4.453457
770     4.443697
771     4.415669
772     4.431798
773     4.413750
774     4.408935
775     4.408935
776     4.408935
777     4.412289
778     4.406714
779     4.403623
780     4.399354
781     4.397940
782     4.397940
783     4.397940
784     4.397940
785     4.397940
786     4.397940
787     4.397940
788     4.397940
789     4.383105
790     4.378824
791     4.376751
792     4.374790
793     4.368658
794     4.346787
795     4.346787
796     4.337242
797     4.327902
798     4.318759
799     4.309804
800     4.309804
801     4.304518
802     4.301378
803     4.301030
804     4.301030
805     4.289629
806     4.275724
807     4.251812
808     4.249955
809     4.244125
810     4.244125
811     4.233959
812     4.221849
813     4.221849
814     4.211407
815     4.207608
816     4.200659
817     4.202110
818     4.193820
819     4.172631
820     4.167491
821     4.154902
822     4.154902
823     4.148742
824     4.140862
825     4.124939
826     4.124939
827     4.124939
828     4.114978
829     4.113002
830     4.096910
831     4.096910
832     4.094420
833     4.081393
834     4.070581
835     4.050122
836     4.042297
837     4.022276
838     4.000000
839     4.000000
840     4.000000
841     4.000000
842     4.000000
843     4.000000
844     4.000000
845     3.994048
846     3.966576
847     3.889747
848     3.869666
849     3.869666
850     3.861066
851     3.787280
852     3.756962
853     3.723308
854     3.698970
855     3.698970
856     3.698970
857     3.698970
858     3.698970
859     3.698970
860     3.684030
861     3.677781
862     3.656001
863     3.644548
864     3.631899
865     3.619789
866     3.602060
867     3.602060
868     3.585027
869     3.585027
870     3.552842
871     3.551603
872     3.547447
873     3.522879
874     3.522879
875     3.522879
876     3.522879
877     3.455932
878     3.397940
879     3.356547
880     3.301030
881     3.096910
882     3.060481
883     2.698970
Name: pIC50, dtype: float64

Low variance¶

In [42]:
#from sklearn.feature_selection import VarianceThreshold
#selection = VarianceThreshold(threshold=(.8 * (1 - .8)))    
#X = selection.fit_transform(X)
In [43]:
X.shape, y.shape
Out[43]:
((882, 881), (882,))

Data Splitting¶

In [44]:
X_train, X_test, y_train, y_test = train_test_split(X, y, test_size=0.2, random_state=10)
In [45]:
from sklearn.preprocessing import StandardScaler
sc = StandardScaler()
X_train_scaled = sc.fit_transform(X_train)
X_test_scaled = sc.transform(X_test)
In [46]:
X_train.shape, y_train.shape
Out[46]:
((705, 881), (705,))
In [47]:
from sklearn.ensemble import RandomForestRegressor
from sklearn.metrics import mean_squared_error, r2_score

RandomForestRegressor¶

In [48]:
from sklearn.ensemble import RandomForestRegressor
rfg = RandomForestRegressor
rfg = RandomForestRegressor(n_estimators=250, random_state=123)
rfg.fit(X_train_scaled, y_train)
r2 = rfg.score(X_train_scaled, y_train)
r2
Out[48]:
0.9466922880265367
In [49]:
y_pred = rfg.predict(X_test_scaled)
#y_pred
In [50]:
CompareDFs_rfg = pd.DataFrame({'Actual':y_test, 'Predicted': y_pred})
CompareDFs_rfg
Out[50]:
Actual Predicted
549 5.270835 5.457978
574 6.450997 6.837724
452 5.700929 5.152721
194 7.327902 6.247747
662 4.886057 4.292102
285 7.040959 6.614112
124 6.551294 6.898686
131 7.958607 7.111859
493 5.481486 5.758673
174 8.283997 6.107736
92 5.057496 5.362349
318 6.707744 6.809484
250 8.397940 8.356388
560 4.000000 5.068000
573 6.643974 6.275593
225 6.346787 5.976412
707 4.744727 5.050812
43 4.640165 5.716736
181 7.309804 7.451143
398 6.000000 5.927650
1 6.744727 5.708464
280 7.080922 7.249295
796 4.337242 4.293126
530 5.237022 5.209124
864 3.631899 3.853955
606 5.091515 5.170829
177 7.443697 7.550146
625 5.008774 4.732489
840 4.000000 4.302440
772 4.431798 4.704352
652 4.943476 5.140346
27 5.102373 5.425396
403 6.173925 6.331388
468 5.621602 5.756432
443 5.782253 5.735106
196 8.031517 7.112819
583 5.167491 5.914900
424 5.958607 5.874083
706 4.744727 4.992319
325 7.161151 7.014343
233 5.619789 5.292111
284 7.050610 5.808776
539 4.333482 5.444138
240 9.356547 5.423254
68 5.262807 5.591803
379 6.408935 6.359566
645 4.971429 5.739311
298 5.657577 6.329804
16 5.236572 5.144174
488 5.519993 5.065073
845 3.994048 4.845278
753 4.585027 4.908706
52 6.017729 5.359742
260 7.468521 8.356388
300 6.343902 7.196358
242 9.214670 8.498052
193 7.221849 6.557536
808 4.249955 4.163549
446 5.766243 5.364150
731 4.638272 5.223250
399 6.221849 4.905784
351 6.522879 5.064216
287 7.013228 6.216871
643 4.971022 6.110870
773 4.413750 4.447673
834 4.070581 4.510509
64 5.387216 5.142359
838 4.000000 4.597227
173 8.318759 7.682653
825 4.124939 5.779266
104 4.595337 4.892378
75 4.917574 5.584189
415 6.022276 4.790443
868 3.585027 3.918285
171 7.721246 7.550146
235 4.628932 5.106346
813 4.221849 4.350799
579 5.207608 5.656545
45 6.552842 5.854144
244 9.455932 8.626483
680 4.853872 4.745251
374 6.318759 6.343793
830 4.096910 4.794021
120 6.457175 6.676381
689 4.823909 4.965242
121 7.040959 6.201970
6 7.036212 6.946683
302 7.769551 7.716016
179 7.795880 7.745755
783 4.397940 4.684301
353 6.477556 5.446011
176 7.221849 6.668554
760 4.539854 5.315936
293 6.950782 6.574440
512 5.366532 5.104054
580 5.202732 6.300735
761 4.522879 3.969338
578 5.214670 5.030302
295 6.906578 6.236420
361 6.187087 6.342062
740 4.617263 4.490702
622 5.022276 4.623631
138 7.853872 7.199754
34 5.552842 5.361419
789 4.383105 4.589611
656 4.920819 5.745165
230 4.971022 5.099861
449 5.769551 5.604187
85 5.013676 5.285886
190 8.070581 7.547330
408 6.154902 6.465942
396 6.292430 5.323493
607 5.091515 5.194604
450 5.710634 6.703531
211 7.229148 6.258898
334 6.148742 5.656856
31 5.180456 5.277628
292 6.397940 6.306828
719 4.682564 4.274010
633 5.000000 5.135437
525 4.974694 5.370149
304 7.886057 7.616321
417 6.013228 5.093138
425 5.951558 4.790853
833 4.081393 4.655444
305 7.823909 7.368517
858 3.698970 4.066929
358 7.154902 6.265633
451 5.709965 5.803038
698 4.767004 5.067836
498 5.443697 5.161580
274 7.187087 7.093034
759 4.551294 5.321046
153 7.853872 8.030565
677 4.858237 4.817584
768 4.455932 4.878707
264 7.356547 7.994506
519 5.316953 5.578794
223 5.193142 4.790443
192 7.481486 6.851170
624 5.014125 4.781555
697 4.772113 4.772734
191 7.823909 6.820898
696 4.795880 4.898179
381 6.387216 6.398662
722 4.667158 5.043037
538 4.259637 5.309759
816 4.200659 3.989666
523 5.259637 4.760674
271 7.275724 6.931379
540 4.092051 5.503746
195 6.978811 6.276551
669 4.875496 4.784049
521 5.283997 5.209124
143 6.593460 6.585601
467 5.647817 5.319931
627 5.003926 4.860585
140 6.258848 4.797017
736 4.623423 4.645692
413 6.045757 5.694528
733 4.628932 4.902405
738 4.619789 4.586997
483 5.537602 5.143965
419 5.988007 5.496397
94 4.987163 5.316108
248 7.744727 5.378446
57 5.669586 5.734464
711 4.739929 5.692446
636 5.000000 5.092462
649 4.958607 4.623460
163 7.853872 7.653923
568 5.795880 6.419949
458 5.698970 5.130070
217 6.744727 6.168164
188 7.180456 6.946683
277 7.102373 6.940327
729 4.605548 4.365301

Model Performance¶

In [51]:
from sklearn.metrics import mean_squared_error, r2_score
print('Mean squared error (MSE): %.2f'
      % mean_squared_error(y_test, y_pred))
print('Coefficient of determination (R^2): %.2f'
      % r2_score(y_test, y_pred))
Mean squared error (MSE): 0.47
Coefficient of determination (R^2): 0.71

Graph¶

In [52]:
import matplotlib.pyplot as plt
import numpy as np
In [53]:
import seaborn as sns
import matplotlib.pyplot as plt

sns.set(color_codes=True)
sns.set_style("white")

ax=sns.regplot(data=CompareDFs_rfg, x="Actual", y="Predicted", scatter_kws={'alpha':0.5}, color="green")
ax.set_xlabel('Experimental pIC50', fontsize='large', fontweight='bold')
ax.set_ylabel('Predicted pIC50', fontsize='large', fontweight='bold')
ax.set_title('RandomForestRegressor')
ax.set_xlim(1, )
ax.set_ylim(1, )
ax.figure.set_size_inches(7, 7)
plt.show
Out[53]:
<function matplotlib.pyplot.show(close=None, block=None)>

Linear Regression¶

In [54]:
from sklearn.linear_model import LinearRegression
lr = LinearRegression()
lr.fit(X_train_scaled, y_train)
lr2 = lr.score(X_train_scaled, y_train)
lr2
Out[54]:
0.9091327655855831
In [55]:
y_pred = lr.predict(X_test_scaled)
In [56]:
#y_pred
In [57]:
CompareDFs_lr = pd.DataFrame({'Actual':y_test, 'Predicted': y_pred})
CompareDFs_lr
Out[57]:
Actual Predicted
549 5.270835 5.167810e+00
574 6.450997 9.553640e+00
452 5.700929 6.154851e+00
194 7.327902 6.077630e+00
662 4.886057 3.905370e+00
285 7.040959 -6.813265e+12
124 6.551294 7.506749e+00
131 7.958607 7.269407e+00
493 5.481486 6.104299e+00
174 8.283997 7.435888e+00
92 5.057496 6.400815e+00
318 6.707744 7.018804e+00
250 8.397940 7.505620e+00
560 4.000000 5.039621e+00
573 6.643974 6.775594e+00
225 6.346787 6.053247e+00
707 4.744727 4.471559e+00
43 4.640165 5.654229e+00
181 7.309804 6.660302e+00
398 6.000000 1.077762e+01
1 6.744727 9.167721e+09
280 7.080922 7.014531e+00
796 4.337242 6.801946e+00
530 5.237022 5.077169e+00
864 3.631899 3.114991e+00
606 5.091515 5.366906e+00
177 7.443697 7.253320e+00
625 5.008774 6.341310e+00
840 4.000000 3.085660e+00
772 4.431798 3.466276e+00
652 4.943476 -2.660388e+00
27 5.102373 5.425302e+00
403 6.173925 7.104101e+00
468 5.621602 7.484121e+00
443 5.782253 5.745534e+00
196 8.031517 7.432072e+00
583 5.167491 6.001458e+00
424 5.958607 -4.774485e+00
706 4.744727 5.822042e+00
325 7.161151 7.523584e+00
233 5.619789 5.431615e+00
284 7.050610 4.889195e+00
539 4.333482 2.987874e+00
240 9.356547 7.172849e+00
68 5.262807 7.775182e+00
379 6.408935 6.748052e+00
645 4.971429 -7.669020e+11
298 5.657577 4.935926e+00
16 5.236572 5.275201e+00
488 5.519993 5.023092e+00
845 3.994048 4.022352e+00
753 4.585027 1.271178e+11
52 6.017729 5.218057e+00
260 7.468521 7.505620e+00
300 6.343902 6.956773e+00
242 9.214670 9.311429e+00
193 7.221849 6.255426e+00
808 4.249955 3.671079e+00
446 5.766243 3.129358e+00
731 4.638272 -2.703015e+13
399 6.221849 2.614568e+00
351 6.522879 -1.554457e+12
287 7.013228 5.819111e+00
643 4.971022 5.706338e+00
773 4.413750 4.602559e+00
834 4.070581 6.737993e+00
64 5.387216 3.715741e+00
838 4.000000 6.347203e+00
173 8.318759 7.344934e+00
825 4.124939 7.881673e+00
104 4.595337 5.329976e+00
75 4.917574 6.099347e+00
415 6.022276 4.989018e+00
868 3.585027 3.875332e+00
171 7.721246 7.253320e+00
235 4.628932 6.666875e+00
813 4.221849 5.644544e+00
579 5.207608 5.378450e+00
45 6.552842 4.483930e+00
244 9.455932 8.575498e+00
680 4.853872 2.609643e+00
374 6.318759 6.995473e+00
830 4.096910 1.063957e+01
120 6.457175 5.457143e+00
689 4.823909 5.084821e+00
121 7.040959 -1.271178e+11
6 7.036212 6.340702e+00
302 7.769551 8.968622e+00
179 7.795880 7.429773e+00
783 4.397940 3.074159e+00
353 6.477556 5.974843e+00
176 7.221849 6.431878e+00
760 4.539854 -3.159595e+11
293 6.950782 6.945501e+00
512 5.366532 4.799459e+00
580 5.202732 6.145498e+00
761 4.522879 6.057695e+00
578 5.214670 1.905870e+01
295 6.906578 6.786359e+00
361 6.187087 6.637578e+00
740 4.617263 4.439061e+00
622 5.022276 3.688009e+00
138 7.853872 7.418111e+00
34 5.552842 4.219690e+00
789 4.383105 4.304078e+00
656 4.920819 4.842264e+00
230 4.971022 5.206140e+00
449 5.769551 3.978776e+00
85 5.013676 6.541333e+00
190 8.070581 7.168481e+00
408 6.154902 6.245809e+00
396 6.292430 6.530401e+00
607 5.091515 4.108865e+00
450 5.710634 7.554540e+00
211 7.229148 5.110676e+00
334 6.148742 5.478765e+00
31 5.180456 2.585687e+00
292 6.397940 7.446042e+00
719 4.682564 6.328573e+00
633 5.000000 1.271178e+11
525 4.974694 4.590696e+00
304 7.886057 8.580621e+00
417 6.013228 4.034566e+00
425 5.951558 3.900258e+00
833 4.081393 5.148946e+00
305 7.823909 8.007528e+00
858 3.698970 2.991559e+00
358 7.154902 2.780393e+00
451 5.709965 5.929132e+00
698 4.767004 5.352041e+00
498 5.443697 5.551492e+00
274 7.187087 6.721402e+00
759 4.551294 9.601445e+00
153 7.853872 8.380983e+00
677 4.858237 4.946340e+00
768 4.455932 4.614614e+00
264 7.356547 7.227147e+00
519 5.316953 5.382411e+12
223 5.193142 4.989018e+00
192 7.481486 7.056787e+00
624 5.014125 6.537977e+00
697 4.772113 6.588521e+00
191 7.823909 6.707177e+00
696 4.795880 4.416234e+00
381 6.387216 6.779973e+00
722 4.667158 -2.247056e+11
538 4.259637 -2.703015e+13
816 4.200659 3.741170e+00
523 5.259637 4.722181e+00
271 7.275724 7.582197e+00
540 4.092051 -1.750830e+00
195 6.978811 6.427362e+00
669 4.875496 3.851888e+00
521 5.283997 5.077169e+00
143 6.593460 6.743123e+00
467 5.647817 5.426343e+00
627 5.003926 1.729936e+12
140 6.258848 6.685724e+00
736 4.623423 3.363477e+00
413 6.045757 6.424218e+00
733 4.628932 2.563447e+00
738 4.619789 2.987218e+00
483 5.537602 5.314493e+00
419 5.988007 5.230123e+00
94 4.987163 5.566434e+00
248 7.744727 6.147114e+00
57 5.669586 5.850019e+00
711 4.739929 3.104909e+00
636 5.000000 2.592893e+00
649 4.958607 4.099233e+00
163 7.853872 7.353456e+00
568 5.795880 6.309640e+00
458 5.698970 3.069745e+00
217 6.744727 4.487043e+00
188 7.180456 6.340702e+00
277 7.102373 6.745916e+00
729 4.605548 3.377584e+00

Model Performance¶

In [58]:
from sklearn.metrics import mean_squared_error, r2_score
print('Mean squared error (MSE): %.2f'
      % mean_squared_error(y_test, y_pred))
print('Coefficient of determination (R^2): %.2f'
      % r2_score(y_test, y_pred))
Mean squared error (MSE): 8716639311005450594418688.00
Coefficient of determination (R^2): -5430896914968097432010752.00
In [59]:
import seaborn as sns
import matplotlib.pyplot as plt

sns.set(color_codes=True)
sns.set_style("white")

ax=sns.regplot(data=CompareDFs_lr, x="Actual", y="Predicted", scatter_kws={'alpha':0.5}, color="brown")
ax.set_xlabel('Experimental pIC50', fontsize='large', fontweight='bold')
ax.set_ylabel('Predicted pIC50', fontsize='large', fontweight='bold')
ax.set_title('Linear Regression Plot')
ax.set_xlim(-10 ,10 )
ax.set_ylim(-10 ,10)
ax.figure.set_size_inches(7, 7)
plt.show
Out[59]:
<function matplotlib.pyplot.show(close=None, block=None)>

XGboost Regressor¶

In [60]:
import xgboost as xg
In [61]:
xgb=xg.XGBRegressor(objective ='reg:linear', n_estimators = 200, seed = 100)
xgb.fit(X_train_scaled, y_train)
xgb2 = xgb.score(X_train_scaled, y_train)
xgb2
C:\Users\USER\anaconda3\Lib\site-packages\xgboost\core.py:160: UserWarning: [12:12:40] WARNING: C:\buildkite-agent\builds\buildkite-windows-cpu-autoscaling-group-i-0cec3277c4d9d0165-1\xgboost\xgboost-ci-windows\src\objective\regression_obj.cu:209: reg:linear is now deprecated in favor of reg:squarederror.
  warnings.warn(smsg, UserWarning)
Out[61]:
0.9889110059926479
In [62]:
y_pred = xgb.predict(X_test_scaled)

Model Performance¶

In [63]:
from sklearn.metrics import mean_squared_error, r2_score
print('Mean squared error (MSE): %.2f'
      % mean_squared_error(y_test, y_pred))
print('Coefficient of determination (R^2): %.2f'
      % r2_score(y_test, y_pred))
Mean squared error (MSE): 0.57
Coefficient of determination (R^2): 0.64
In [64]:
CompareDFs_xg = pd.DataFrame({'Actual':y_test, 'Predicted': y_pred})
CompareDFs_xg
Out[64]:
Actual Predicted
549 5.270835 5.588368
574 6.450997 7.383808
452 5.700929 5.485852
194 7.327902 6.221498
662 4.886057 3.863591
285 7.040959 7.018867
124 6.551294 7.183185
131 7.958607 7.089479
493 5.481486 5.831314
174 8.283997 4.587794
92 5.057496 5.317009
318 6.707744 6.121036
250 8.397940 8.557205
560 4.000000 5.129923
573 6.643974 6.195720
225 6.346787 6.314231
707 4.744727 4.926329
43 4.640165 5.940598
181 7.309804 7.392289
398 6.000000 6.464323
1 6.744727 5.896905
280 7.080922 7.504370
796 4.337242 3.491527
530 5.237022 5.248142
864 3.631899 3.866562
606 5.091515 5.195774
177 7.443697 7.656151
625 5.008774 4.990510
840 4.000000 4.107556
772 4.431798 4.551085
652 4.943476 4.632325
27 5.102373 5.509059
403 6.173925 6.226751
468 5.621602 5.730574
443 5.782253 5.682436
196 8.031517 7.054742
583 5.167491 5.256153
424 5.958607 5.839546
706 4.744727 5.666008
325 7.161151 6.813720
233 5.619789 5.631858
284 7.050610 5.811779
539 4.333482 4.787635
240 9.356547 5.401591
68 5.262807 6.091359
379 6.408935 6.400004
645 4.971429 5.769328
298 5.657577 6.292552
16 5.236572 5.095657
488 5.519993 4.972118
845 3.994048 4.402337
753 4.585027 4.894485
52 6.017729 5.391137
260 7.468521 8.557205
300 6.343902 7.016249
242 9.214670 9.368597
193 7.221849 6.619550
808 4.249955 4.602890
446 5.766243 5.269167
731 4.638272 4.927791
399 6.221849 4.899974
351 6.522879 4.937969
287 7.013228 6.567430
643 4.971022 6.130892
773 4.413750 4.440069
834 4.070581 4.683006
64 5.387216 4.729085
838 4.000000 4.386239
173 8.318759 7.895567
825 4.124939 5.901361
104 4.595337 4.989902
75 4.917574 5.531911
415 6.022276 4.753065
868 3.585027 3.693279
171 7.721246 7.656151
235 4.628932 5.631732
813 4.221849 4.421788
579 5.207608 5.511882
45 6.552842 5.856998
244 9.455932 8.814884
680 4.853872 4.318903
374 6.318759 6.444610
830 4.096910 4.384437
120 6.457175 6.789596
689 4.823909 4.829325
121 7.040959 6.282860
6 7.036212 7.161587
302 7.769551 7.723351
179 7.795880 7.936444
783 4.397940 4.377579
353 6.477556 5.235185
176 7.221849 6.946070
760 4.539854 5.048281
293 6.950782 6.691521
512 5.366532 4.885846
580 5.202732 6.557157
761 4.522879 3.769546
578 5.214670 4.657001
295 6.906578 6.727604
361 6.187087 6.566963
740 4.617263 4.409458
622 5.022276 4.196593
138 7.853872 7.623985
34 5.552842 5.090717
789 4.383105 4.412157
656 4.920819 5.674468
230 4.971022 5.007967
449 5.769551 5.496073
85 5.013676 5.330724
190 8.070581 7.571078
408 6.154902 6.271343
396 6.292430 4.920296
607 5.091515 5.359061
450 5.710634 6.815351
211 7.229148 5.968007
334 6.148742 5.654058
31 5.180456 5.326797
292 6.397940 6.154643
719 4.682564 4.271916
633 5.000000 4.854563
525 4.974694 5.346003
304 7.886057 7.725829
417 6.013228 4.879046
425 5.951558 5.453622
833 4.081393 4.803538
305 7.823909 7.082950
858 3.698970 3.902620
358 7.154902 5.550668
451 5.709965 5.864697
698 4.767004 5.854744
498 5.443697 5.220553
274 7.187087 7.210176
759 4.551294 5.512526
153 7.853872 8.114198
677 4.858237 4.785325
768 4.455932 4.975972
264 7.356547 8.224660
519 5.316953 4.325097
223 5.193142 4.753065
192 7.481486 7.206144
624 5.014125 5.181710
697 4.772113 4.917765
191 7.823909 7.237372
696 4.795880 4.780247
381 6.387216 6.441359
722 4.667158 4.946816
538 4.259637 5.291665
816 4.200659 3.817062
523 5.259637 4.398328
271 7.275724 7.170633
540 4.092051 5.017514
195 6.978811 6.375097
669 4.875496 4.674897
521 5.283997 5.248142
143 6.593460 6.617548
467 5.647817 5.322751
627 5.003926 4.767694
140 6.258848 5.623086
736 4.623423 4.686105
413 6.045757 5.744533
733 4.628932 4.483510
738 4.619789 4.484852
483 5.537602 5.248813
419 5.988007 5.617289
94 4.987163 5.470929
248 7.744727 5.396856
57 5.669586 6.224687
711 4.739929 5.705882
636 5.000000 4.756971
649 4.958607 4.494486
163 7.853872 7.941510
568 5.795880 6.593820
458 5.698970 5.013943
217 6.744727 6.258495
188 7.180456 7.161587
277 7.102373 6.736571
729 4.605548 3.221203
In [65]:
import seaborn as sns
import matplotlib.pyplot as plt

sns.set(color_codes=True)
sns.set_style("white")

ax=sns.regplot(data=CompareDFs_xg, x="Actual", y="Predicted", scatter_kws={'alpha':0.4}, color="green")
ax.set_xlabel('Experimental pIC50', fontsize='large', fontweight='bold')
ax.set_ylabel('Predicted pIC50', fontsize='large', fontweight='bold')
ax.set_title('Regression plot by XGboost')
ax.set_xlim(2,)
ax.set_ylim(2,)
ax.figure.set_size_inches(7, 7)
plt.show
Out[65]:
<function matplotlib.pyplot.show(close=None, block=None)>

DecisionTreeRegressor¶

In [66]:
from sklearn.tree import DecisionTreeRegressor 
dtr = DecisionTreeRegressor(random_state = 350) 
dtr.fit(X_train_scaled, y_train)
dtr2=dtr.score(X_train_scaled, y_train)
dtr2
Out[66]:
0.9897674377732472
In [67]:
y_pred = dtr.predict(X_test_scaled)

Model Performance¶

In [68]:
from sklearn.metrics import mean_squared_error, r2_score
print('Mean squared error (MSE): %.2f'
      % mean_squared_error(y_test, y_pred))
print('Coefficient of determination (R^2): %.2f'
      % r2_score(y_test, y_pred))
Mean squared error (MSE): 0.84
Coefficient of determination (R^2): 0.48
In [69]:
CompareDFs_dtr = pd.DataFrame({'Actual':y_test, 'Predicted': y_pred})
CompareDFs_dtr
Out[69]:
Actual Predicted
549 5.270835 5.659556
574 6.450997 7.050610
452 5.700929 7.221849
194 7.327902 6.823909
662 4.886057 4.408935
285 7.040959 7.420216
124 6.551294 7.468521
131 7.958607 7.055517
493 5.481486 5.657577
174 8.283997 4.113002
92 5.057496 5.392545
318 6.707744 6.279014
250 8.397940 8.669094
560 4.000000 5.182435
573 6.643974 5.692504
225 6.346787 6.346787
707 4.744727 4.744727
43 4.640165 6.173925
181 7.309804 7.958607
398 6.000000 6.966576
1 6.744727 5.795880
280 7.080922 7.397940
796 4.337242 3.698970
530 5.237022 5.247928
864 3.631899 3.644548
606 5.091515 6.292430
177 7.443697 7.958607
625 5.008774 4.172631
840 4.000000 4.000000
772 4.431798 4.397940
652 4.943476 4.397940
27 5.102373 5.522879
403 6.173925 6.481486
468 5.621602 6.540608
443 5.782253 5.823909
196 8.031517 6.920819
583 5.167491 8.096910
424 5.958607 6.287350
706 4.744727 4.397940
325 7.161151 7.443697
233 5.619789 4.983803
284 7.050610 5.772113
539 4.333482 4.841638
240 9.356547 5.376751
68 5.262807 5.829738
379 6.408935 6.309804
645 4.971429 7.795880
298 5.657577 6.853872
16 5.236572 5.083490
488 5.519993 5.036684
845 3.994048 4.596879
753 4.585027 4.746420
52 6.017729 5.235077
260 7.468521 8.669094
300 6.343902 6.769551
242 9.214670 9.397940
193 7.221849 6.823909
808 4.249955 4.167491
446 5.766243 5.259637
731 4.638272 5.019542
399 6.221849 5.397940
351 6.522879 4.602060
287 7.013228 6.827804
643 4.971022 8.096910
773 4.413750 4.457050
834 4.070581 5.175224
64 5.387216 5.392049
838 4.000000 3.522879
173 8.318759 8.075721
825 4.124939 4.886057
104 4.595337 5.000000
75 4.917574 5.571865
415 6.022276 5.415995
868 3.585027 3.689412
171 7.721246 7.958607
235 4.628932 4.983803
813 4.221849 4.698970
579 5.207608 4.738024
45 6.552842 7.522879
244 9.455932 8.812626
680 4.853872 5.175224
374 6.318759 6.387216
830 4.096910 4.628194
120 6.457175 7.142668
689 4.823909 4.823909
121 7.040959 6.832683
6 7.036212 8.119186
302 7.769551 8.119186
179 7.795880 7.886057
783 4.397940 4.275724
353 6.477556 5.075721
176 7.221849 6.823909
760 4.539854 6.164944
293 6.950782 6.688246
512 5.366532 5.692504
580 5.202732 6.585027
761 4.522879 3.698970
578 5.214670 6.532221
295 6.906578 6.481486
361 6.187087 6.387216
740 4.617263 4.434348
622 5.022276 4.667158
138 7.853872 7.853872
34 5.552842 4.507240
789 4.383105 4.397940
656 4.920819 4.958607
230 4.971022 4.983803
449 5.769551 5.823909
85 5.013676 5.392545
190 8.070581 7.958607
408 6.154902 6.698970
396 6.292430 4.983803
607 5.091515 4.602060
450 5.710634 7.221849
211 7.229148 6.823909
334 6.148742 5.621602
31 5.180456 4.507240
292 6.397940 6.481486
719 4.682564 3.677781
633 5.000000 5.392049
525 4.974694 5.345727
304 7.886057 7.366532
417 6.013228 4.882397
425 5.951558 4.403623
833 4.081393 4.397940
305 7.823909 7.026872
858 3.698970 3.522879
358 7.154902 6.827804
451 5.709965 5.739929
698 4.767004 5.221849
498 5.443697 5.387216
274 7.187087 7.050610
759 4.551294 5.655079
153 7.853872 8.000000
677 4.858237 5.007005
768 4.455932 4.974694
264 7.356547 8.669094
519 5.316953 5.142668
223 5.193142 5.415995
192 7.481486 6.795880
624 5.014125 4.848937
697 4.772113 4.567031
191 7.823909 6.698970
696 4.795880 5.264401
381 6.387216 6.886057
722 4.667158 5.328827
538 4.259637 5.019542
816 4.200659 3.787280
523 5.259637 4.289629
271 7.275724 6.301030
540 4.092051 5.549751
195 6.978811 6.823909
669 4.875496 4.703335
521 5.283997 5.247928
143 6.593460 6.779892
467 5.647817 5.607303
627 5.003926 4.397940
140 6.258848 4.453457
736 4.623423 4.698970
413 6.045757 5.739929
733 4.628932 6.292430
738 4.619789 4.602060
483 5.537602 4.875170
419 5.988007 5.552377
94 4.987163 5.392545
248 7.744727 5.384050
57 5.669586 6.436448
711 4.739929 5.638272
636 5.000000 5.000000
649 4.958607 4.567031
163 7.853872 8.045757
568 5.795880 6.627088
458 5.698970 5.000000
217 6.744727 6.173925
188 7.180456 8.119186
277 7.102373 7.060481
729 4.605548 4.042297
In [70]:
import seaborn as sns
import matplotlib.pyplot as plt

sns.set(color_codes=True)
sns.set_style("white")

ax=sns.regplot(data=CompareDFs_dtr, x="Actual", y="Predicted", scatter_kws={'alpha':0.4}, color="green")
ax.set_xlabel('Experimental pIC50', fontsize='large', fontweight='bold')
ax.set_ylabel('Predicted pIC50', fontsize='large', fontweight='bold')
ax.set_title('Regression plot by Decision Tree')
ax.set_xlim(2, )
ax.set_ylim(2, )
ax.figure.set_size_inches(7, 7)
plt.show
Out[70]:
<function matplotlib.pyplot.show(close=None, block=None)>

Save the model¶

In [71]:
import pickle
In [72]:
pickle.dump(rfg, open('mixx_rfg.pkl', 'wb'))
In [ ]:
 
In [ ]:
 
In [ ]:
 
In [197]: